Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3500. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 12-Mar-2014 ****************************************** %chk=H:\Physical Comp\OPTIMISATION OF HEXADIENE (Gauch 3).chk Default route: MaxDisk=10GB -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------------- Optimisation of hexadiene (Gauch 3) ----------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.65969 0.91651 -0.48193 C -0.70288 0.95817 0.26233 H 0.51576 0.4831 -1.46463 H -0.53647 1.32615 1.27172 H -1.36286 1.65935 -0.23629 C 1.69684 0.1353 0.28746 C 2.27603 -0.9696 -0.13304 H 1.9552 0.53901 1.25221 H 3.00774 -1.48605 0.45872 H 2.04392 -1.40166 -1.08902 H 1.01032 1.93642 -0.61529 C -1.35244 -0.40218 0.31703 C -2.53783 -0.68356 -0.18127 H -0.77256 -1.17422 0.78977 H -2.95466 -1.67122 -0.12525 H -3.14283 0.06123 -0.66548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5531 estimate D2E/DX2 ! ! R2 R(1,3) 1.0836 estimate D2E/DX2 ! ! R3 R(1,6) 1.5093 estimate D2E/DX2 ! ! R4 R(1,11) 1.0867 estimate D2E/DX2 ! ! R5 R(2,4) 1.0872 estimate D2E/DX2 ! ! R6 R(2,5) 1.0844 estimate D2E/DX2 ! ! R7 R(2,12) 1.5085 estimate D2E/DX2 ! ! R8 R(6,7) 1.3165 estimate D2E/DX2 ! ! R9 R(6,8) 1.0772 estimate D2E/DX2 ! ! R10 R(7,9) 1.0735 estimate D2E/DX2 ! ! R11 R(7,10) 1.0745 estimate D2E/DX2 ! ! R12 R(12,13) 1.3163 estimate D2E/DX2 ! ! R13 R(12,14) 1.0751 estimate D2E/DX2 ! ! R14 R(13,15) 1.0735 estimate D2E/DX2 ! ! R15 R(13,16) 1.0748 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.1939 estimate D2E/DX2 ! ! A2 A(2,1,6) 111.8673 estimate D2E/DX2 ! ! A3 A(2,1,11) 108.4634 estimate D2E/DX2 ! ! A4 A(3,1,6) 110.2758 estimate D2E/DX2 ! ! A5 A(3,1,11) 107.8754 estimate D2E/DX2 ! ! A6 A(6,1,11) 109.064 estimate D2E/DX2 ! ! A7 A(1,2,4) 108.6452 estimate D2E/DX2 ! ! A8 A(1,2,5) 109.3261 estimate D2E/DX2 ! ! A9 A(1,2,12) 111.775 estimate D2E/DX2 ! ! A10 A(4,2,5) 107.531 estimate D2E/DX2 ! ! A11 A(4,2,12) 109.7234 estimate D2E/DX2 ! ! A12 A(5,2,12) 109.738 estimate D2E/DX2 ! ! A13 A(1,6,7) 125.0243 estimate D2E/DX2 ! ! A14 A(1,6,8) 115.3003 estimate D2E/DX2 ! ! A15 A(7,6,8) 119.6747 estimate D2E/DX2 ! ! A16 A(6,7,9) 121.8439 estimate D2E/DX2 ! ! A17 A(6,7,10) 121.7797 estimate D2E/DX2 ! ! A18 A(9,7,10) 116.3762 estimate D2E/DX2 ! ! A19 A(2,12,13) 124.5298 estimate D2E/DX2 ! ! A20 A(2,12,14) 115.5492 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.9144 estimate D2E/DX2 ! ! A22 A(12,13,15) 121.7758 estimate D2E/DX2 ! ! A23 A(12,13,16) 121.9607 estimate D2E/DX2 ! ! A24 A(15,13,16) 116.2635 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 175.9065 estimate D2E/DX2 ! ! D2 D(3,1,2,5) -67.0142 estimate D2E/DX2 ! ! D3 D(3,1,2,12) 54.6864 estimate D2E/DX2 ! ! D4 D(6,1,2,4) 53.5561 estimate D2E/DX2 ! ! D5 D(6,1,2,5) 170.6354 estimate D2E/DX2 ! ! D6 D(6,1,2,12) -67.664 estimate D2E/DX2 ! ! D7 D(11,1,2,4) -66.7783 estimate D2E/DX2 ! ! D8 D(11,1,2,5) 50.301 estimate D2E/DX2 ! ! D9 D(11,1,2,12) 172.0016 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 117.2339 estimate D2E/DX2 ! ! D11 D(2,1,6,8) -62.4576 estimate D2E/DX2 ! ! D12 D(3,1,6,7) -4.4964 estimate D2E/DX2 ! ! D13 D(3,1,6,8) 175.8121 estimate D2E/DX2 ! ! D14 D(11,1,6,7) -122.7829 estimate D2E/DX2 ! ! D15 D(11,1,6,8) 57.5257 estimate D2E/DX2 ! ! D16 D(1,2,12,13) -120.8782 estimate D2E/DX2 ! ! D17 D(1,2,12,14) 58.1812 estimate D2E/DX2 ! ! D18 D(4,2,12,13) 118.5284 estimate D2E/DX2 ! ! D19 D(4,2,12,14) -62.4122 estimate D2E/DX2 ! ! D20 D(5,2,12,13) 0.5848 estimate D2E/DX2 ! ! D21 D(5,2,12,14) 179.6441 estimate D2E/DX2 ! ! D22 D(1,6,7,9) -179.8706 estimate D2E/DX2 ! ! D23 D(1,6,7,10) 0.3243 estimate D2E/DX2 ! ! D24 D(8,6,7,9) -0.1917 estimate D2E/DX2 ! ! D25 D(8,6,7,10) -179.9968 estimate D2E/DX2 ! ! D26 D(2,12,13,15) 179.4375 estimate D2E/DX2 ! ! D27 D(2,12,13,16) -0.6328 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.4166 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -179.6537 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.659690 0.916514 -0.481931 2 6 0 -0.702876 0.958171 0.262333 3 1 0 0.515758 0.483097 -1.464630 4 1 0 -0.536471 1.326148 1.271716 5 1 0 -1.362860 1.659353 -0.236293 6 6 0 1.696837 0.135297 0.287464 7 6 0 2.276028 -0.969595 -0.133035 8 1 0 1.955198 0.539011 1.252205 9 1 0 3.007738 -1.486049 0.458724 10 1 0 2.043924 -1.401660 -1.089022 11 1 0 1.010322 1.936415 -0.615288 12 6 0 -1.352444 -0.402183 0.317031 13 6 0 -2.537829 -0.683556 -0.181271 14 1 0 -0.772563 -1.174215 0.789770 15 1 0 -2.954657 -1.671221 -0.125247 16 1 0 -3.142830 0.061234 -0.665483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553142 0.000000 3 H 1.083635 2.166371 0.000000 4 H 2.161916 1.087176 3.050493 0.000000 5 H 2.168607 1.084372 2.534087 1.751581 0.000000 6 C 1.509285 2.537001 2.141435 2.715611 3.458152 7 C 2.508323 3.570219 2.642349 3.892803 4.490383 8 H 2.197289 2.867211 3.075111 2.613117 3.805299 9 H 3.488620 4.447633 3.713057 4.596828 5.429432 10 H 2.767416 3.865213 2.455337 4.435365 4.658661 11 H 1.086704 2.159219 1.754454 2.515110 2.419172 12 C 2.534953 1.508474 2.729142 2.136437 2.134527 13 C 3.588140 2.501820 3.511764 3.186772 2.621603 14 H 2.835440 2.197753 3.080385 2.557308 3.070890 15 H 4.459496 3.483452 4.298699 4.096749 3.693084 16 H 3.901840 2.760202 3.768537 3.485090 2.430325 6 7 8 9 10 6 C 0.000000 7 C 1.316460 0.000000 8 H 1.077247 2.073093 0.000000 9 H 2.092022 1.073454 2.416262 0.000000 10 H 2.092228 1.074460 3.042272 1.825261 0.000000 11 H 2.128448 3.206162 2.516557 4.105659 3.526401 12 C 3.096429 3.700044 3.563831 4.495112 3.809364 13 C 4.338505 4.822589 4.872044 5.639761 4.725690 14 H 2.839907 3.191762 3.254177 3.807559 3.393256 15 H 5.007018 5.277538 5.557803 5.993786 5.097778 16 H 4.933150 5.541672 5.467695 6.441072 5.405725 11 12 13 14 15 11 H 0.000000 12 C 3.452669 0.000000 13 C 4.431929 1.316288 0.000000 14 H 3.850829 1.075071 2.073603 0.000000 15 H 5.382958 2.091209 1.073483 2.417810 0.000000 16 H 4.557137 2.094176 1.074802 3.043396 1.824463 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.659690 0.916514 0.481931 2 6 0 0.702876 0.958171 -0.262333 3 1 0 -0.515758 0.483097 1.464630 4 1 0 0.536471 1.326148 -1.271716 5 1 0 1.362860 1.659353 0.236293 6 6 0 -1.696837 0.135297 -0.287464 7 6 0 -2.276028 -0.969595 0.133035 8 1 0 -1.955198 0.539011 -1.252205 9 1 0 -3.007738 -1.486049 -0.458724 10 1 0 -2.043924 -1.401660 1.089022 11 1 0 -1.010322 1.936415 0.615288 12 6 0 1.352444 -0.402183 -0.317031 13 6 0 2.537829 -0.683556 0.181271 14 1 0 0.772563 -1.174215 -0.789770 15 1 0 2.954657 -1.671221 0.125247 16 1 0 3.142830 0.061234 0.665483 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0080449 1.9301992 1.6595864 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6660757523 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.92D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609139926 A.U. after 13 cycles NFock= 13 Conv=0.65D-08 -V/T= 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18375 -10.18343 -10.18310 -10.17806 -10.17102 Alpha occ. eigenvalues -- -10.16750 -0.81075 -0.76793 -0.71254 -0.63088 Alpha occ. eigenvalues -- -0.56118 -0.54629 -0.47254 -0.46006 -0.43077 Alpha occ. eigenvalues -- -0.42871 -0.39132 -0.36967 -0.36083 -0.33496 Alpha occ. eigenvalues -- -0.32698 -0.26018 -0.24720 Alpha virt. eigenvalues -- 0.02290 0.03389 0.11778 0.13005 0.13412 Alpha virt. eigenvalues -- 0.13829 0.15497 0.17746 0.18533 0.19425 Alpha virt. eigenvalues -- 0.19710 0.20486 0.23481 0.29613 0.30829 Alpha virt. eigenvalues -- 0.37470 0.38058 0.49150 0.49634 0.52747 Alpha virt. eigenvalues -- 0.53630 0.55807 0.58054 0.61914 0.63035 Alpha virt. eigenvalues -- 0.64236 0.66515 0.68014 0.69396 0.70686 Alpha virt. eigenvalues -- 0.72681 0.76247 0.84179 0.85553 0.86411 Alpha virt. eigenvalues -- 0.87219 0.89828 0.90785 0.93346 0.94106 Alpha virt. eigenvalues -- 0.94858 0.98077 0.99095 1.00412 1.07894 Alpha virt. eigenvalues -- 1.14624 1.15605 1.24299 1.28951 1.39074 Alpha virt. eigenvalues -- 1.42131 1.48838 1.51402 1.57838 1.63381 Alpha virt. eigenvalues -- 1.68712 1.71516 1.81148 1.85461 1.87404 Alpha virt. eigenvalues -- 1.89784 1.96327 1.99663 2.00359 2.06603 Alpha virt. eigenvalues -- 2.10228 2.19127 2.20764 2.25227 2.25896 Alpha virt. eigenvalues -- 2.35246 2.38447 2.44554 2.50473 2.51710 Alpha virt. eigenvalues -- 2.58193 2.62380 2.79507 2.80849 2.89535 Alpha virt. eigenvalues -- 2.91164 4.12438 4.14806 4.19067 4.34162 Alpha virt. eigenvalues -- 4.42715 4.50701 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.050794 0.346141 0.367783 -0.045318 -0.029119 0.403850 2 C 0.346141 5.064317 -0.036823 0.367106 0.364094 -0.047652 3 H 0.367783 -0.036823 0.585862 0.005884 -0.002013 -0.038802 4 H -0.045318 0.367106 0.005884 0.601710 -0.034809 -0.005786 5 H -0.029119 0.364094 -0.002013 -0.034809 0.594724 0.004439 6 C 0.403850 -0.047652 -0.038802 -0.005786 0.004439 4.755265 7 C -0.035693 -0.002050 -0.006639 0.000288 -0.000089 0.694981 8 H -0.058921 -0.001325 0.005510 0.004518 -0.000072 0.368514 9 H 0.005513 -0.000137 0.000056 0.000003 0.000004 -0.025164 10 H -0.013602 0.000265 0.006956 0.000030 -0.000010 -0.034596 11 H 0.360661 -0.036941 -0.033932 -0.001913 -0.003787 -0.033342 12 C -0.047689 0.398311 -0.002364 -0.035597 -0.039357 -0.004704 13 C -0.001637 -0.034992 0.001736 0.000527 -0.006397 0.000240 14 H -0.003636 -0.059336 0.000063 -0.001227 0.005614 0.008779 15 H -0.000131 0.005517 -0.000062 -0.000234 0.000043 0.000003 16 H 0.000169 -0.013640 0.000071 0.000220 0.007406 0.000010 7 8 9 10 11 12 1 C -0.035693 -0.058921 0.005513 -0.013602 0.360661 -0.047689 2 C -0.002050 -0.001325 -0.000137 0.000265 -0.036941 0.398311 3 H -0.006639 0.005510 0.000056 0.006956 -0.033932 -0.002364 4 H 0.000288 0.004518 0.000003 0.000030 -0.001913 -0.035597 5 H -0.000089 -0.000072 0.000004 -0.000010 -0.003787 -0.039357 6 C 0.694981 0.368514 -0.025164 -0.034596 -0.033342 -0.004704 7 C 4.994783 -0.049098 0.365885 0.370988 0.001378 0.000249 8 H -0.049098 0.612293 -0.009057 0.006637 -0.002275 -0.000469 9 H 0.365885 -0.009057 0.571039 -0.045458 -0.000230 -0.000036 10 H 0.370988 0.006637 -0.045458 0.570925 0.000180 0.000060 11 H 0.001378 -0.002275 -0.000230 0.000180 0.600799 0.005493 12 C 0.000249 -0.000469 -0.000036 0.000060 0.005493 4.759354 13 C 0.000183 -0.000012 0.000001 -0.000015 -0.000020 0.696103 14 H 0.002919 0.000161 0.000047 0.000088 0.000070 0.368315 15 H 0.000003 0.000000 0.000000 0.000000 0.000004 -0.026529 16 H -0.000002 0.000000 0.000000 0.000000 -0.000019 -0.034573 13 14 15 16 1 C -0.001637 -0.003636 -0.000131 0.000169 2 C -0.034992 -0.059336 0.005517 -0.013640 3 H 0.001736 0.000063 -0.000062 0.000071 4 H 0.000527 -0.001227 -0.000234 0.000220 5 H -0.006397 0.005614 0.000043 0.007406 6 C 0.000240 0.008779 0.000003 0.000010 7 C 0.000183 0.002919 0.000003 -0.000002 8 H -0.000012 0.000161 0.000000 0.000000 9 H 0.000001 0.000047 0.000000 0.000000 10 H -0.000015 0.000088 0.000000 0.000000 11 H -0.000020 0.000070 0.000004 -0.000019 12 C 0.696103 0.368315 -0.026529 -0.034573 13 C 4.997300 -0.046916 0.368019 0.369150 14 H -0.046916 0.593114 -0.008497 0.006398 15 H 0.368019 -0.008497 0.571590 -0.046151 16 H 0.369150 0.006398 -0.046151 0.578654 Mulliken charges: 1 1 C -0.299165 2 C -0.312856 3 H 0.146715 4 H 0.144599 5 H 0.139331 6 C -0.046033 7 C -0.338084 8 H 0.123596 9 H 0.137533 10 H 0.137553 11 H 0.143873 12 C -0.036567 13 C -0.343268 14 H 0.134043 15 H 0.136424 16 H 0.132305 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008577 2 C -0.028926 6 C 0.077564 7 C -0.062998 12 C 0.097476 13 C -0.074538 Electronic spatial extent (au): = 769.8530 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1669 Y= 0.3534 Z= -0.0786 Tot= 0.3987 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0776 YY= -36.6583 ZZ= -38.0396 XY= 0.6061 XZ= 1.6753 YZ= -0.1266 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1524 YY= 1.2669 ZZ= -0.1145 XY= 0.6061 XZ= 1.6753 YZ= -0.1266 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8417 YYY= -0.1046 ZZZ= -0.2188 XYY= 0.1637 XXY= -3.5163 XXZ= 0.5165 XZZ= -3.2206 YZZ= 0.7196 YYZ= 0.0070 XYZ= 1.4416 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -754.9901 YYYY= -213.6998 ZZZZ= -91.1891 XXXY= 8.4334 XXXZ= 23.9036 YYYX= -3.4460 YYYZ= 1.1499 ZZZX= 1.3433 ZZZY= -2.1004 XXYY= -149.1270 XXZZ= -142.7393 YYZZ= -51.2128 XXYZ= 1.4406 YYXZ= -0.2754 ZZXY= 2.7100 N-N= 2.176660757523D+02 E-N=-9.775682706979D+02 KE= 2.325030656204D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001352115 -0.004662945 0.013250098 2 6 0.004406921 -0.010919112 -0.006655180 3 1 -0.000450514 -0.002807549 -0.007875485 4 1 0.001066571 0.003634251 0.007648001 5 1 -0.005190733 0.005633787 -0.003052360 6 6 -0.011836863 0.015327781 -0.005835024 7 6 0.005927805 -0.009875826 -0.002424516 8 1 0.002549235 0.003482675 0.009336358 9 1 0.006845523 -0.005006409 0.005379739 10 1 -0.002141851 -0.003931356 -0.008894647 11 1 0.002342870 0.007890437 -0.001618988 12 6 0.012429798 0.014990266 0.004302270 13 6 -0.010242413 -0.003769354 -0.004035615 14 1 0.005339668 -0.007807725 0.004543591 15 1 -0.004108816 -0.009180460 0.000379585 16 1 -0.005585087 0.007001539 -0.004447826 ------------------------------------------------------------------- Cartesian Forces: Max 0.015327781 RMS 0.007013975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022364705 RMS 0.005365134 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00643 0.00654 0.01712 0.01720 Eigenvalues --- 0.03194 0.03194 0.03196 0.03196 0.04156 Eigenvalues --- 0.04157 0.05424 0.05438 0.09173 0.09179 Eigenvalues --- 0.12727 0.12728 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21959 0.21976 Eigenvalues --- 0.22000 0.22000 0.27386 0.31422 0.31504 Eigenvalues --- 0.35141 0.35196 0.35471 0.35559 0.36329 Eigenvalues --- 0.36596 0.36630 0.36672 0.36793 0.36797 Eigenvalues --- 0.62822 0.62865 RFO step: Lambda=-4.39258307D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03810632 RMS(Int)= 0.00020113 Iteration 2 RMS(Cart)= 0.00033509 RMS(Int)= 0.00002523 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00002523 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93501 0.00101 0.00000 0.00365 0.00365 2.93866 R2 2.04777 0.00833 0.00000 0.02313 0.02313 2.07090 R3 2.85214 -0.00032 0.00000 -0.00101 -0.00101 2.85112 R4 2.05357 0.00836 0.00000 0.02346 0.02346 2.07703 R5 2.05446 0.00849 0.00000 0.02387 0.02387 2.07834 R6 2.04917 0.00821 0.00000 0.02285 0.02285 2.07202 R7 2.85060 -0.00015 0.00000 -0.00047 -0.00047 2.85013 R8 2.48775 0.02236 0.00000 0.03535 0.03535 2.52310 R9 2.03570 0.01028 0.00000 0.02795 0.02795 2.06365 R10 2.02853 0.01004 0.00000 0.02696 0.02696 2.05549 R11 2.03043 0.00996 0.00000 0.02683 0.02683 2.05727 R12 2.48742 0.02229 0.00000 0.03521 0.03521 2.52264 R13 2.03159 0.01049 0.00000 0.02831 0.02831 2.05990 R14 2.02859 0.01006 0.00000 0.02703 0.02703 2.05562 R15 2.03108 0.01000 0.00000 0.02697 0.02697 2.05805 A1 1.90579 -0.00054 0.00000 0.00194 0.00188 1.90768 A2 1.95245 0.00429 0.00000 0.02220 0.02216 1.97461 A3 1.89304 -0.00154 0.00000 -0.00811 -0.00812 1.88492 A4 1.92468 -0.00159 0.00000 -0.00490 -0.00502 1.91966 A5 1.88278 0.00013 0.00000 -0.00995 -0.00999 1.87280 A6 1.90353 -0.00089 0.00000 -0.00240 -0.00239 1.90114 A7 1.89622 -0.00132 0.00000 -0.00534 -0.00539 1.89083 A8 1.90810 -0.00084 0.00000 -0.00162 -0.00166 1.90644 A9 1.95084 0.00429 0.00000 0.02243 0.02238 1.97323 A10 1.87677 0.00008 0.00000 -0.01086 -0.01090 1.86587 A11 1.91503 -0.00096 0.00000 -0.00131 -0.00134 1.91369 A12 1.91529 -0.00141 0.00000 -0.00459 -0.00465 1.91064 A13 2.18209 0.00176 0.00000 0.00782 0.00782 2.18990 A14 2.01237 -0.00052 0.00000 -0.00175 -0.00175 2.01062 A15 2.08872 -0.00123 0.00000 -0.00608 -0.00608 2.08264 A16 2.12658 0.00035 0.00000 0.00215 0.00215 2.12873 A17 2.12546 -0.00023 0.00000 -0.00142 -0.00142 2.12404 A18 2.03115 -0.00012 0.00000 -0.00074 -0.00074 2.03041 A19 2.17345 0.00130 0.00000 0.00580 0.00580 2.17926 A20 2.01671 -0.00022 0.00000 -0.00028 -0.00028 2.01643 A21 2.09290 -0.00108 0.00000 -0.00553 -0.00553 2.08737 A22 2.12539 0.00041 0.00000 0.00248 0.00248 2.12787 A23 2.12862 -0.00029 0.00000 -0.00179 -0.00179 2.12682 A24 2.02918 -0.00011 0.00000 -0.00069 -0.00069 2.02849 D1 3.07015 0.00109 0.00000 0.01767 0.01769 3.08784 D2 -1.16962 -0.00003 0.00000 0.00074 0.00076 -1.16885 D3 0.95446 0.00044 0.00000 0.00862 0.00866 0.96312 D4 0.93473 0.00062 0.00000 0.00774 0.00769 0.94242 D5 2.97815 -0.00050 0.00000 -0.00919 -0.00924 2.96891 D6 -1.18096 -0.00004 0.00000 -0.00131 -0.00134 -1.18230 D7 -1.16550 0.00008 0.00000 0.00228 0.00229 -1.16322 D8 0.87792 -0.00104 0.00000 -0.01465 -0.01464 0.86328 D9 3.00199 -0.00058 0.00000 -0.00677 -0.00675 2.99525 D10 2.04612 0.00038 0.00000 0.01126 0.01124 2.05736 D11 -1.09009 0.00044 0.00000 0.01398 0.01396 -1.07613 D12 -0.07848 -0.00075 0.00000 -0.00294 -0.00293 -0.08141 D13 3.06850 -0.00069 0.00000 -0.00022 -0.00021 3.06829 D14 -2.14297 0.00057 0.00000 0.01354 0.01354 -2.12942 D15 1.00401 0.00063 0.00000 0.01626 0.01627 1.02028 D16 -2.10972 -0.00010 0.00000 -0.00063 -0.00061 -2.11033 D17 1.01545 -0.00012 0.00000 -0.00135 -0.00133 1.01412 D18 2.06871 -0.00060 0.00000 -0.00766 -0.00767 2.06104 D19 -1.08930 -0.00061 0.00000 -0.00838 -0.00839 -1.09769 D20 0.01021 0.00072 0.00000 0.00909 0.00908 0.01929 D21 3.13538 0.00070 0.00000 0.00837 0.00836 -3.13944 D22 -3.13933 0.00005 0.00000 0.00203 0.00203 -3.13731 D23 0.00566 0.00008 0.00000 0.00287 0.00287 0.00853 D24 -0.00335 -0.00001 0.00000 -0.00079 -0.00079 -0.00413 D25 -3.14154 0.00002 0.00000 0.00005 0.00005 -3.14148 D26 3.13177 -0.00002 0.00000 -0.00089 -0.00089 3.13088 D27 -0.01104 -0.00005 0.00000 -0.00154 -0.00154 -0.01259 D28 0.00727 -0.00002 0.00000 -0.00019 -0.00020 0.00708 D29 -3.13555 -0.00004 0.00000 -0.00084 -0.00084 -3.13639 Item Value Threshold Converged? Maximum Force 0.022365 0.000450 NO RMS Force 0.005365 0.000300 NO Maximum Displacement 0.136410 0.001800 NO RMS Displacement 0.038245 0.001200 NO Predicted change in Energy=-2.224161D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.664552 0.906314 -0.472324 2 6 0 -0.707631 0.947578 0.258194 3 1 0 0.530760 0.473788 -1.470301 4 1 0 -0.546339 1.331855 1.275985 5 1 0 -1.366643 1.660665 -0.251162 6 6 0 1.717212 0.136601 0.286471 7 6 0 2.329654 -0.968956 -0.144031 8 1 0 1.970610 0.540331 1.268987 9 1 0 3.079923 -1.481608 0.453816 10 1 0 2.106911 -1.404474 -1.116601 11 1 0 1.008298 1.941436 -0.608054 12 6 0 -1.381580 -0.399998 0.325832 13 6 0 -2.585063 -0.677555 -0.180730 14 1 0 -0.809966 -1.187041 0.817805 15 1 0 -3.022305 -1.671292 -0.113030 16 1 0 -3.185429 0.079116 -0.683813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555071 0.000000 3 H 1.095873 2.178483 0.000000 4 H 2.168853 1.099810 3.072215 0.000000 5 H 2.178006 1.096464 2.548552 1.764424 0.000000 6 C 1.508749 2.557020 2.146535 2.744345 3.481664 7 C 2.529225 3.613861 2.660173 3.947343 4.537510 8 H 2.207238 2.891458 3.095367 2.638483 3.834483 9 H 3.520501 4.503863 3.744867 4.662758 5.490248 10 H 2.799148 3.917124 2.477342 4.500188 4.712710 11 H 1.099118 2.163921 1.767909 2.517555 2.417964 12 C 2.555418 1.508225 2.765257 2.144699 2.139971 13 C 3.626799 2.521599 3.563277 3.211876 2.637571 14 H 2.867189 2.209125 3.129110 2.573765 3.092250 15 H 4.512877 3.514826 4.366672 4.132634 3.723202 16 H 3.943518 2.789460 3.818951 3.517806 2.448768 6 7 8 9 10 6 C 0.000000 7 C 1.335168 0.000000 8 H 1.092037 2.098447 0.000000 9 H 2.122166 1.087721 2.446082 0.000000 10 H 2.120233 1.088660 3.080888 1.849029 0.000000 11 H 2.135454 3.229811 2.532277 4.139617 3.558185 12 C 3.145156 3.783880 3.607068 4.592524 3.906297 13 C 4.403487 4.923485 4.933466 5.756841 4.839307 14 H 2.901891 3.290882 3.304388 3.917970 3.506761 15 H 5.088330 5.397935 5.632979 6.131434 5.233278 16 H 4.998064 5.639677 5.532711 6.556271 5.513366 11 12 13 14 15 11 H 0.000000 12 C 3.473611 0.000000 13 C 4.466986 1.334921 0.000000 14 H 3.889283 1.090054 2.099433 0.000000 15 H 5.435311 2.121501 1.087785 2.448550 0.000000 16 H 4.589261 2.121981 1.089074 3.082343 1.848332 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.664095 0.907308 0.473935 2 6 0 0.709669 0.948180 -0.253629 3 1 0 -0.533166 0.471595 1.470905 4 1 0 0.551190 1.335753 -1.270611 5 1 0 1.368943 1.658540 0.259186 6 6 0 -1.716606 0.141787 -0.289296 7 6 0 -2.331978 -0.963897 0.136680 8 1 0 -1.967227 0.548878 -1.271137 9 1 0 -3.081956 -1.473394 -0.464222 10 1 0 -2.112050 -1.402691 1.108417 11 1 0 -1.006208 1.942660 0.612010 12 6 0 1.381265 -0.400438 -0.323853 13 6 0 2.583183 -0.681717 0.184367 14 1 0 0.809215 -1.184967 -0.819323 15 1 0 3.018727 -1.676059 0.114637 16 1 0 3.183905 0.072354 0.690917 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0458974 1.8625952 1.6128403 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.5287819019 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.19D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Physical Comp\OPTIMISATION OF HEXADIENE (Gauch 3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000990 0.000632 0.000809 Ang= -0.16 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611259451 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000307610 -0.001552360 0.002815527 2 6 0.000607820 -0.002623896 -0.001970234 3 1 0.000076150 0.000163481 -0.000599455 4 1 -0.000138003 0.000432689 0.000517297 5 1 0.000092751 0.000553647 0.000008490 6 6 -0.001083277 -0.000036872 -0.001919442 7 6 -0.000208746 0.000817455 0.000777526 8 1 0.000408540 -0.000640367 0.000228560 9 1 -0.000282483 0.000543272 -0.000126900 10 1 -0.000215204 0.000319192 0.000216933 11 1 -0.000092049 0.000433274 -0.000303374 12 6 -0.000228624 0.002082955 -0.000394622 13 6 0.000975147 -0.000357203 0.000533797 14 1 -0.000417397 -0.000587745 -0.000150915 15 1 0.000372645 0.000413677 0.000218992 16 1 0.000440340 0.000038801 0.000147819 ------------------------------------------------------------------- Cartesian Forces: Max 0.002815527 RMS 0.000883361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002012026 RMS 0.000607175 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.12D-03 DEPred=-2.22D-03 R= 9.53D-01 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D-01 3.3670D-01 Trust test= 9.53D-01 RLast= 1.12D-01 DXMaxT set to 3.37D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00643 0.00654 0.01709 0.01717 Eigenvalues --- 0.03194 0.03194 0.03196 0.03197 0.04003 Eigenvalues --- 0.04008 0.05347 0.05399 0.09385 0.09393 Eigenvalues --- 0.12854 0.12884 0.15899 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21777 0.21976 Eigenvalues --- 0.22000 0.22010 0.27330 0.30919 0.31467 Eigenvalues --- 0.34849 0.35180 0.35423 0.35521 0.36323 Eigenvalues --- 0.36565 0.36645 0.36700 0.36795 0.37707 Eigenvalues --- 0.62844 0.66920 RFO step: Lambda=-1.01704312D-04 EMin= 2.29963805D-03 Quartic linear search produced a step of -0.02051. Iteration 1 RMS(Cart)= 0.01795298 RMS(Int)= 0.00012772 Iteration 2 RMS(Cart)= 0.00023181 RMS(Int)= 0.00000274 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93866 -0.00201 -0.00007 -0.00704 -0.00712 2.93154 R2 2.07090 0.00047 -0.00047 0.00227 0.00180 2.07270 R3 2.85112 -0.00189 0.00002 -0.00595 -0.00593 2.84519 R4 2.07703 0.00042 -0.00048 0.00214 0.00166 2.07869 R5 2.07834 0.00061 -0.00049 0.00270 0.00221 2.08055 R6 2.07202 0.00030 -0.00047 0.00179 0.00132 2.07334 R7 2.85013 -0.00191 0.00001 -0.00596 -0.00595 2.84418 R8 2.52310 -0.00199 -0.00073 -0.00162 -0.00234 2.52076 R9 2.06365 0.00006 -0.00057 0.00134 0.00077 2.06442 R10 2.05549 -0.00052 -0.00055 -0.00026 -0.00081 2.05468 R11 2.05727 -0.00028 -0.00055 0.00039 -0.00016 2.05711 R12 2.52264 -0.00198 -0.00072 -0.00159 -0.00231 2.52032 R13 2.05990 0.00014 -0.00058 0.00156 0.00098 2.06088 R14 2.05562 -0.00051 -0.00055 -0.00023 -0.00078 2.05483 R15 2.05805 -0.00029 -0.00055 0.00037 -0.00019 2.05787 A1 1.90768 0.00011 -0.00004 0.00142 0.00138 1.90905 A2 1.97461 0.00031 -0.00045 0.00313 0.00267 1.97728 A3 1.88492 -0.00030 0.00017 -0.00271 -0.00254 1.88238 A4 1.91966 -0.00014 0.00010 0.00000 0.00010 1.91976 A5 1.87280 -0.00015 0.00020 -0.00409 -0.00388 1.86892 A6 1.90114 0.00017 0.00005 0.00180 0.00185 1.90299 A7 1.89083 -0.00001 0.00011 -0.00098 -0.00087 1.88995 A8 1.90644 -0.00033 0.00003 -0.00129 -0.00127 1.90517 A9 1.97323 0.00044 -0.00046 0.00379 0.00332 1.97655 A10 1.86587 -0.00012 0.00022 -0.00408 -0.00385 1.86202 A11 1.91369 -0.00026 0.00003 -0.00198 -0.00195 1.91175 A12 1.91064 0.00025 0.00010 0.00404 0.00413 1.91477 A13 2.18990 -0.00007 -0.00016 0.00000 -0.00016 2.18974 A14 2.01062 0.00083 0.00004 0.00497 0.00501 2.01563 A15 2.08264 -0.00076 0.00012 -0.00496 -0.00484 2.07780 A16 2.12873 -0.00019 -0.00004 -0.00109 -0.00113 2.12759 A17 2.12404 -0.00025 0.00003 -0.00160 -0.00157 2.12247 A18 2.03041 0.00044 0.00002 0.00268 0.00270 2.03311 A19 2.17926 -0.00001 -0.00012 0.00018 0.00006 2.17932 A20 2.01643 0.00074 0.00001 0.00453 0.00454 2.02097 A21 2.08737 -0.00073 0.00011 -0.00469 -0.00458 2.08279 A22 2.12787 -0.00013 -0.00005 -0.00070 -0.00075 2.12712 A23 2.12682 -0.00031 0.00004 -0.00198 -0.00194 2.12488 A24 2.02849 0.00044 0.00001 0.00267 0.00268 2.03117 D1 3.08784 0.00029 -0.00036 0.03003 0.02966 3.11750 D2 -1.16885 -0.00004 -0.00002 0.02394 0.02393 -1.14493 D3 0.96312 0.00034 -0.00018 0.03076 0.03058 0.99370 D4 0.94242 0.00019 -0.00016 0.02681 0.02665 0.96907 D5 2.96891 -0.00015 0.00019 0.02073 0.02092 2.98983 D6 -1.18230 0.00023 0.00003 0.02754 0.02757 -1.15473 D7 -1.16322 -0.00001 -0.00005 0.02444 0.02439 -1.13882 D8 0.86328 -0.00034 0.00030 0.01836 0.01866 0.88193 D9 2.99525 0.00004 0.00014 0.02517 0.02531 3.02056 D10 2.05736 0.00017 -0.00023 0.00988 0.00965 2.06701 D11 -1.07613 0.00015 -0.00029 0.00866 0.00838 -1.06775 D12 -0.08141 -0.00008 0.00006 0.00584 0.00590 -0.07550 D13 3.06829 -0.00010 0.00000 0.00462 0.00463 3.07292 D14 -2.12942 0.00010 -0.00028 0.00973 0.00945 -2.11997 D15 1.02028 0.00007 -0.00033 0.00851 0.00818 1.02845 D16 -2.11033 -0.00004 0.00001 -0.00757 -0.00756 -2.11789 D17 1.01412 -0.00001 0.00003 -0.00572 -0.00570 1.00842 D18 2.06104 -0.00013 0.00016 -0.00745 -0.00729 2.05375 D19 -1.09769 -0.00011 0.00017 -0.00560 -0.00543 -1.10312 D20 0.01929 0.00002 -0.00019 -0.00372 -0.00390 0.01539 D21 -3.13944 0.00005 -0.00017 -0.00188 -0.00204 -3.14148 D22 -3.13731 -0.00015 -0.00004 -0.00485 -0.00489 3.14099 D23 0.00853 -0.00007 -0.00006 -0.00235 -0.00240 0.00612 D24 -0.00413 -0.00012 0.00002 -0.00354 -0.00353 -0.00766 D25 -3.14148 -0.00004 0.00000 -0.00104 -0.00104 3.14066 D26 3.13088 0.00014 0.00002 0.00467 0.00469 3.13557 D27 -0.01259 0.00006 0.00003 0.00215 0.00218 -0.01040 D28 0.00708 0.00010 0.00000 0.00268 0.00268 0.00976 D29 -3.13639 0.00002 0.00002 0.00016 0.00018 -3.13622 Item Value Threshold Converged? Maximum Force 0.002012 0.000450 NO RMS Force 0.000607 0.000300 NO Maximum Displacement 0.056835 0.001800 NO RMS Displacement 0.017930 0.001200 NO Predicted change in Energy=-5.250984D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.666763 0.908370 -0.467631 2 6 0 -0.709060 0.951009 0.247801 3 1 0 0.541164 0.489256 -1.473411 4 1 0 -0.558493 1.350607 1.262595 5 1 0 -1.365043 1.658139 -0.275093 6 6 0 1.707453 0.126918 0.289447 7 6 0 2.324573 -0.970140 -0.152135 8 1 0 1.952942 0.510255 1.282533 9 1 0 3.069958 -1.489845 0.444951 10 1 0 2.111366 -1.388485 -1.134237 11 1 0 1.015196 1.944459 -0.590544 12 6 0 -1.377372 -0.394983 0.330959 13 6 0 -2.577858 -0.682636 -0.173853 14 1 0 -0.808336 -1.177004 0.834929 15 1 0 -3.012974 -1.675646 -0.090310 16 1 0 -3.177315 0.066485 -0.688960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551306 0.000000 3 H 1.096825 2.176890 0.000000 4 H 2.165758 1.100979 3.071954 0.000000 5 H 2.174272 1.097162 2.536903 1.763401 0.000000 6 C 1.505612 2.553506 2.144571 2.752988 3.479018 7 C 2.525207 3.612989 2.656342 3.962246 4.531692 8 H 2.208127 2.889842 3.096577 2.648376 3.840945 9 H 3.515620 4.503067 3.740555 4.679996 5.486118 10 H 2.794062 3.916384 2.471130 4.513931 4.701644 11 H 1.099997 2.159358 1.766855 2.502655 2.418062 12 C 2.552443 1.505075 2.778203 2.141400 2.140738 13 C 3.625627 2.517736 3.576379 3.205510 2.638257 14 H 2.867292 2.209755 3.150557 2.575683 3.095175 15 H 4.512203 3.510221 4.385393 4.124686 3.723431 16 H 3.941408 2.784276 3.823767 3.509383 2.447239 6 7 8 9 10 6 C 0.000000 7 C 1.333929 0.000000 8 H 1.092444 2.094744 0.000000 9 H 2.120029 1.087292 2.439194 0.000000 10 H 2.118128 1.088574 3.077514 1.850138 0.000000 11 H 2.134727 3.225145 2.538647 4.133853 3.550452 12 C 3.128937 3.777378 3.579936 4.581535 3.912178 13 C 4.385648 4.910902 4.906343 5.738670 4.838324 14 H 2.885646 3.291232 3.266780 3.910385 3.528030 15 H 5.067137 5.384326 5.596711 6.109262 5.237471 16 H 4.982157 5.624371 5.513915 6.537304 5.503214 11 12 13 14 15 11 H 0.000000 12 C 3.470813 0.000000 13 C 4.470492 1.333696 0.000000 14 H 3.885972 1.090572 2.096008 0.000000 15 H 5.438892 2.119612 1.087370 2.442363 0.000000 16 H 4.594957 2.119666 1.088975 3.079053 1.849435 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.666703 0.912651 0.463967 2 6 0 0.712333 0.950394 -0.245529 3 1 0 -0.546683 0.494507 1.470832 4 1 0 0.567328 1.349082 -1.261490 5 1 0 1.368069 1.656327 0.279288 6 6 0 -1.706337 0.133191 -0.296607 7 6 0 -2.328524 -0.961506 0.143721 8 1 0 -1.946404 0.515920 -1.291252 9 1 0 -3.072799 -1.479857 -0.455921 10 1 0 -2.120792 -1.379164 1.127288 11 1 0 -1.012685 1.949898 0.584008 12 6 0 1.377125 -0.397620 -0.324018 13 6 0 2.574573 -0.688052 0.186387 14 1 0 0.808036 -1.178669 -0.829435 15 1 0 3.007189 -1.682416 0.106036 16 1 0 3.173939 0.060025 0.703116 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0301702 1.8722155 1.6191946 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.7934975056 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.12D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Physical Comp\OPTIMISATION OF HEXADIENE (Gauch 3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001930 0.000753 0.000354 Ang= 0.24 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611319891 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000156754 -0.000203100 0.000720225 2 6 0.000315487 -0.000641838 -0.000409874 3 1 0.000083176 0.000064798 -0.000028925 4 1 -0.000104056 0.000153024 0.000064798 5 1 0.000056698 -0.000011192 0.000110374 6 6 -0.000123780 0.000264389 -0.000348471 7 6 0.000234039 -0.000039149 0.000033604 8 1 0.000043669 -0.000247864 -0.000052188 9 1 -0.000187305 0.000174328 -0.000091697 10 1 -0.000026291 0.000090270 0.000191339 11 1 0.000012727 -0.000002498 -0.000174028 12 6 -0.000086752 0.000481161 0.000008917 13 6 -0.000173907 -0.000228254 0.000076138 14 1 -0.000202746 0.000022441 -0.000185153 15 1 0.000136053 0.000228815 0.000028792 16 1 0.000179741 -0.000105330 0.000056148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000720225 RMS 0.000220383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000574646 RMS 0.000157230 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.04D-05 DEPred=-5.25D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 8.29D-02 DXNew= 5.6626D-01 2.4860D-01 Trust test= 1.15D+00 RLast= 8.29D-02 DXMaxT set to 3.37D-01 ITU= 1 1 0 Eigenvalues --- 0.00262 0.00607 0.00651 0.01702 0.01709 Eigenvalues --- 0.03145 0.03195 0.03195 0.03208 0.03958 Eigenvalues --- 0.04048 0.04883 0.05394 0.09412 0.09470 Eigenvalues --- 0.12761 0.12940 0.14506 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16011 0.20731 0.21971 Eigenvalues --- 0.22001 0.22022 0.27789 0.30970 0.31475 Eigenvalues --- 0.34911 0.35186 0.35505 0.35531 0.36342 Eigenvalues --- 0.36635 0.36655 0.36713 0.36795 0.37460 Eigenvalues --- 0.62842 0.66174 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.57335335D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17911 -0.17911 Iteration 1 RMS(Cart)= 0.01131563 RMS(Int)= 0.00002376 Iteration 2 RMS(Cart)= 0.00004683 RMS(Int)= 0.00000148 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93154 -0.00022 -0.00127 -0.00068 -0.00196 2.92959 R2 2.07270 -0.00001 0.00032 0.00006 0.00038 2.07308 R3 2.84519 -0.00031 -0.00106 -0.00095 -0.00202 2.84318 R4 2.07869 0.00002 0.00030 0.00016 0.00046 2.07915 R5 2.08055 0.00010 0.00040 0.00041 0.00081 2.08136 R6 2.07334 -0.00009 0.00024 -0.00022 0.00002 2.07336 R7 2.84418 -0.00029 -0.00107 -0.00089 -0.00195 2.84223 R8 2.52076 -0.00022 -0.00042 -0.00011 -0.00053 2.52023 R9 2.06442 -0.00013 0.00014 -0.00026 -0.00013 2.06429 R10 2.05468 -0.00026 -0.00015 -0.00065 -0.00080 2.05389 R11 2.05711 -0.00020 -0.00003 -0.00048 -0.00050 2.05660 R12 2.52032 -0.00017 -0.00041 -0.00002 -0.00043 2.51989 R13 2.06088 -0.00021 0.00018 -0.00053 -0.00035 2.06053 R14 2.05483 -0.00026 -0.00014 -0.00064 -0.00078 2.05405 R15 2.05787 -0.00020 -0.00003 -0.00047 -0.00050 2.05736 A1 1.90905 -0.00004 0.00025 0.00055 0.00080 1.90985 A2 1.97728 0.00046 0.00048 0.00308 0.00356 1.98084 A3 1.88238 -0.00012 -0.00045 -0.00061 -0.00107 1.88132 A4 1.91976 -0.00017 0.00002 -0.00050 -0.00049 1.91926 A5 1.86892 -0.00003 -0.00069 -0.00208 -0.00278 1.86614 A6 1.90299 -0.00012 0.00033 -0.00074 -0.00040 1.90258 A7 1.88995 -0.00012 -0.00016 0.00019 0.00003 1.88998 A8 1.90517 -0.00015 -0.00023 -0.00095 -0.00119 1.90399 A9 1.97655 0.00057 0.00060 0.00371 0.00431 1.98085 A10 1.86202 0.00000 -0.00069 -0.00207 -0.00277 1.85925 A11 1.91175 -0.00013 -0.00035 0.00033 -0.00002 1.91173 A12 1.91477 -0.00020 0.00074 -0.00153 -0.00079 1.91398 A13 2.18974 0.00007 -0.00003 0.00041 0.00038 2.19012 A14 2.01563 0.00018 0.00090 0.00121 0.00211 2.01773 A15 2.07780 -0.00025 -0.00087 -0.00162 -0.00248 2.07531 A16 2.12759 -0.00006 -0.00020 -0.00040 -0.00060 2.12699 A17 2.12247 -0.00002 -0.00028 -0.00012 -0.00040 2.12207 A18 2.03311 0.00008 0.00048 0.00053 0.00101 2.03412 A19 2.17932 0.00016 0.00001 0.00087 0.00089 2.18021 A20 2.02097 0.00009 0.00081 0.00069 0.00150 2.02247 A21 2.08279 -0.00025 -0.00082 -0.00155 -0.00237 2.08042 A22 2.12712 -0.00003 -0.00013 -0.00018 -0.00032 2.12680 A23 2.12488 -0.00005 -0.00035 -0.00033 -0.00068 2.12421 A24 2.03117 0.00008 0.00048 0.00051 0.00100 2.03217 D1 3.11750 0.00014 0.00531 -0.00777 -0.00246 3.11504 D2 -1.14493 -0.00001 0.00429 -0.01064 -0.00635 -1.15128 D3 0.99370 0.00001 0.00548 -0.01076 -0.00528 0.98842 D4 0.96907 0.00006 0.00477 -0.00969 -0.00492 0.96415 D5 2.98983 -0.00009 0.00375 -0.01256 -0.00881 2.98102 D6 -1.15473 -0.00006 0.00494 -0.01267 -0.00774 -1.16247 D7 -1.13882 0.00001 0.00437 -0.01029 -0.00592 -1.14474 D8 0.88193 -0.00013 0.00334 -0.01315 -0.00981 0.87213 D9 3.02056 -0.00011 0.00453 -0.01327 -0.00873 3.01182 D10 2.06701 0.00008 0.00173 0.00855 0.01028 2.07729 D11 -1.06775 0.00007 0.00150 0.00822 0.00972 -1.05803 D12 -0.07550 -0.00007 0.00106 0.00602 0.00707 -0.06843 D13 3.07292 -0.00007 0.00083 0.00569 0.00652 3.07944 D14 -2.11997 0.00013 0.00169 0.00925 0.01095 -2.10902 D15 1.02845 0.00013 0.00146 0.00893 0.01039 1.03885 D16 -2.11789 0.00000 -0.00135 -0.00379 -0.00515 -2.12304 D17 1.00842 0.00001 -0.00102 -0.00325 -0.00427 1.00415 D18 2.05375 -0.00014 -0.00131 -0.00677 -0.00807 2.04568 D19 -1.10312 -0.00014 -0.00097 -0.00622 -0.00720 -1.11031 D20 0.01539 0.00006 -0.00070 -0.00357 -0.00426 0.01113 D21 -3.14148 0.00006 -0.00037 -0.00302 -0.00339 3.13832 D22 3.14099 -0.00001 -0.00088 -0.00013 -0.00100 3.13999 D23 0.00612 -0.00004 -0.00043 -0.00154 -0.00197 0.00415 D24 -0.00766 0.00000 -0.00063 0.00022 -0.00041 -0.00807 D25 3.14066 -0.00004 -0.00019 -0.00120 -0.00138 3.13928 D26 3.13557 0.00003 0.00084 0.00113 0.00197 3.13754 D27 -0.01040 0.00005 0.00039 0.00192 0.00231 -0.00809 D28 0.00976 0.00002 0.00048 0.00055 0.00103 0.01079 D29 -3.13622 0.00004 0.00003 0.00134 0.00137 -3.13485 Item Value Threshold Converged? Maximum Force 0.000575 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.036777 0.001800 NO RMS Displacement 0.011298 0.001200 NO Predicted change in Energy=-8.801383D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.666644 0.901003 -0.467106 2 6 0 -0.709009 0.944847 0.246333 3 1 0 0.543079 0.479325 -1.472287 4 1 0 -0.559233 1.344826 1.261558 5 1 0 -1.361634 1.655516 -0.275987 6 6 0 1.710642 0.126300 0.290231 7 6 0 2.338554 -0.963814 -0.152487 8 1 0 1.951538 0.506892 1.285422 9 1 0 3.086558 -1.477823 0.445488 10 1 0 2.130827 -1.381514 -1.135741 11 1 0 1.012219 1.937705 -0.594983 12 6 0 -1.384685 -0.396344 0.328831 13 6 0 -2.588683 -0.676476 -0.171219 14 1 0 -0.820006 -1.183778 0.828858 15 1 0 -3.029021 -1.666598 -0.086171 16 1 0 -3.184826 0.076693 -0.683697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550270 0.000000 3 H 1.097028 2.176716 0.000000 4 H 2.165187 1.101407 3.072148 0.000000 5 H 2.172493 1.097172 2.538206 1.761936 0.000000 6 C 1.504546 2.554732 2.143432 2.753292 3.478216 7 C 2.524245 3.617967 2.654855 3.965667 4.535144 8 H 2.208536 2.889640 3.096689 2.647012 3.838547 9 H 3.513919 4.507252 3.738659 4.682426 5.488602 10 H 2.792990 3.922596 2.469196 4.518451 4.707443 11 H 1.100239 2.157824 1.765397 2.503540 2.411756 12 C 2.554325 1.504041 2.779766 2.140800 2.139268 13 C 3.629482 2.517184 3.582818 3.202683 2.637198 14 H 2.869837 2.209684 3.149473 2.578579 3.094452 15 H 4.516152 3.508940 4.391606 4.121274 3.721915 16 H 3.944644 2.783580 3.831613 3.505127 2.446005 6 7 8 9 10 6 C 0.000000 7 C 1.333649 0.000000 8 H 1.092377 2.092927 0.000000 9 H 2.119070 1.086871 2.435746 0.000000 10 H 2.117417 1.088308 3.075753 1.850130 0.000000 11 H 2.133679 3.220835 2.542729 4.129321 3.544138 12 C 3.139378 3.796867 3.586264 4.601654 3.933747 13 C 4.397906 4.935643 4.912817 5.764620 4.868383 14 H 2.900103 3.314803 3.278456 3.936328 3.550516 15 H 5.081394 5.413794 5.604578 6.141547 5.273225 16 H 4.991653 5.645579 5.517675 6.559103 5.530541 11 12 13 14 15 11 H 0.000000 12 C 3.470788 0.000000 13 C 4.469901 1.333467 0.000000 14 H 3.889476 1.090386 2.094213 0.000000 15 H 5.438889 2.118871 1.086955 2.439291 0.000000 16 H 4.591995 2.118840 1.088708 3.077172 1.849427 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.666559 0.906427 0.462080 2 6 0 0.712631 0.943990 -0.244858 3 1 0 -0.549193 0.486870 1.468891 4 1 0 0.569032 1.341907 -1.261783 5 1 0 1.365072 1.653832 0.278814 6 6 0 -1.709451 0.133238 -0.298324 7 6 0 -2.343044 -0.953706 0.144092 8 1 0 -1.944328 0.512117 -1.295606 9 1 0 -3.089856 -1.466769 -0.456181 10 1 0 -2.141400 -1.369614 1.129371 11 1 0 -1.009345 1.944568 0.585712 12 6 0 1.384297 -0.399603 -0.320769 13 6 0 2.584961 -0.682409 0.185749 14 1 0 0.819442 -1.186442 -0.821534 15 1 0 3.022455 -1.674174 0.105284 16 1 0 3.181107 0.070094 0.699203 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1005696 1.8576700 1.6115012 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.6996390405 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.12D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Physical Comp\OPTIMISATION OF HEXADIENE (Gauch 3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000557 0.000218 0.000227 Ang= 0.07 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611327592 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052988 0.000197566 -0.000089208 2 6 0.000043313 0.000279483 0.000027887 3 1 0.000013276 -0.000009329 0.000072057 4 1 -0.000028242 -0.000046469 -0.000066516 5 1 -0.000007432 -0.000049560 0.000010235 6 6 0.000008553 -0.000009257 0.000235412 7 6 0.000079042 -0.000143892 -0.000136230 8 1 -0.000074695 0.000010154 -0.000041207 9 1 0.000015793 -0.000004260 -0.000010617 10 1 0.000021212 -0.000031332 0.000017410 11 1 0.000002171 -0.000054197 -0.000013538 12 6 0.000120717 -0.000156628 0.000059468 13 6 -0.000172280 0.000023069 -0.000049076 14 1 0.000056386 0.000018311 -0.000002549 15 1 -0.000000376 0.000003838 -0.000007717 16 1 -0.000024450 -0.000027497 -0.000005812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000279483 RMS 0.000084159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000245475 RMS 0.000058639 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.70D-06 DEPred=-8.80D-06 R= 8.75D-01 TightC=F SS= 1.41D+00 RLast= 3.55D-02 DXNew= 5.6626D-01 1.0660D-01 Trust test= 8.75D-01 RLast= 3.55D-02 DXMaxT set to 3.37D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00267 0.00517 0.00652 0.01696 0.01705 Eigenvalues --- 0.03128 0.03195 0.03197 0.03209 0.03969 Eigenvalues --- 0.04050 0.05142 0.05394 0.09448 0.09472 Eigenvalues --- 0.12761 0.12981 0.15483 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16099 0.21543 0.21973 Eigenvalues --- 0.22009 0.22191 0.27700 0.31464 0.31718 Eigenvalues --- 0.35008 0.35186 0.35504 0.35551 0.36357 Eigenvalues --- 0.36630 0.36653 0.36712 0.36795 0.37316 Eigenvalues --- 0.62858 0.68244 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.87108559D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.84039 0.21356 -0.05395 Iteration 1 RMS(Cart)= 0.00400120 RMS(Int)= 0.00000636 Iteration 2 RMS(Cart)= 0.00001069 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92959 0.00000 -0.00007 -0.00003 -0.00010 2.92948 R2 2.07308 -0.00006 0.00004 -0.00016 -0.00013 2.07295 R3 2.84318 0.00015 0.00000 0.00028 0.00028 2.84346 R4 2.07915 -0.00005 0.00002 -0.00011 -0.00009 2.07906 R5 2.08136 -0.00008 -0.00001 -0.00013 -0.00014 2.08121 R6 2.07336 -0.00003 0.00007 -0.00015 -0.00008 2.07327 R7 2.84223 0.00013 -0.00001 0.00025 0.00024 2.84246 R8 2.52023 0.00025 -0.00004 0.00033 0.00029 2.52052 R9 2.06429 -0.00005 0.00006 -0.00020 -0.00013 2.06416 R10 2.05389 0.00001 0.00008 -0.00013 -0.00005 2.05384 R11 2.05660 -0.00001 0.00007 -0.00013 -0.00005 2.05655 R12 2.51989 0.00020 -0.00006 0.00029 0.00024 2.52013 R13 2.06053 0.00002 0.00011 -0.00011 0.00000 2.06053 R14 2.05405 0.00000 0.00008 -0.00015 -0.00007 2.05398 R15 2.05736 0.00000 0.00007 -0.00012 -0.00005 2.05731 A1 1.90985 0.00003 -0.00005 0.00002 -0.00004 1.90981 A2 1.98084 -0.00007 -0.00042 0.00037 -0.00005 1.98079 A3 1.88132 0.00003 0.00003 0.00031 0.00034 1.88166 A4 1.91926 -0.00002 0.00008 -0.00064 -0.00056 1.91871 A5 1.86614 -0.00001 0.00023 -0.00031 -0.00008 1.86606 A6 1.90258 0.00004 0.00016 0.00024 0.00040 1.90298 A7 1.88998 0.00003 -0.00005 -0.00004 -0.00009 1.88990 A8 1.90399 0.00008 0.00012 0.00043 0.00055 1.90453 A9 1.98085 -0.00012 -0.00051 0.00030 -0.00021 1.98065 A10 1.85925 -0.00001 0.00023 -0.00023 0.00000 1.85926 A11 1.91173 0.00000 -0.00010 -0.00030 -0.00040 1.91132 A12 1.91398 0.00003 0.00035 -0.00019 0.00016 1.91414 A13 2.19012 0.00000 -0.00007 0.00009 0.00002 2.19015 A14 2.01773 -0.00006 -0.00007 -0.00013 -0.00019 2.01754 A15 2.07531 0.00007 0.00014 0.00004 0.00017 2.07548 A16 2.12699 -0.00001 0.00004 -0.00012 -0.00008 2.12691 A17 2.12207 0.00004 -0.00002 0.00023 0.00021 2.12227 A18 2.03412 -0.00004 -0.00002 -0.00011 -0.00013 2.03399 A19 2.18021 0.00003 -0.00014 0.00034 0.00020 2.18041 A20 2.02247 -0.00007 0.00001 -0.00027 -0.00027 2.02221 A21 2.08042 0.00004 0.00013 -0.00006 0.00007 2.08049 A22 2.12680 -0.00002 0.00001 -0.00015 -0.00013 2.12667 A23 2.12421 0.00005 0.00000 0.00021 0.00022 2.12442 A24 2.03217 -0.00003 -0.00001 -0.00007 -0.00008 2.03208 D1 3.11504 -0.00004 0.00199 0.00261 0.00460 3.11964 D2 -1.15128 0.00000 0.00231 0.00254 0.00485 -1.14643 D3 0.98842 0.00001 0.00249 0.00282 0.00531 0.99373 D4 0.96415 0.00001 0.00222 0.00316 0.00538 0.96954 D5 2.98102 0.00006 0.00254 0.00310 0.00563 2.98665 D6 -1.16247 0.00007 0.00272 0.00337 0.00610 -1.15637 D7 -1.14474 -0.00002 0.00226 0.00241 0.00467 -1.14007 D8 0.87213 0.00003 0.00257 0.00235 0.00492 0.87704 D9 3.01182 0.00004 0.00276 0.00263 0.00539 3.01721 D10 2.07729 0.00000 -0.00112 0.00381 0.00269 2.07998 D11 -1.05803 0.00000 -0.00110 0.00337 0.00227 -1.05576 D12 -0.06843 0.00003 -0.00081 0.00401 0.00319 -0.06523 D13 3.07944 0.00002 -0.00079 0.00356 0.00277 3.08221 D14 -2.10902 0.00003 -0.00124 0.00461 0.00338 -2.10565 D15 1.03885 0.00002 -0.00122 0.00417 0.00295 1.04180 D16 -2.12304 -0.00005 0.00041 -0.00388 -0.00347 -2.12650 D17 1.00415 -0.00004 0.00037 -0.00342 -0.00305 1.00110 D18 2.04568 -0.00001 0.00090 -0.00382 -0.00292 2.04276 D19 -1.11031 0.00000 0.00086 -0.00336 -0.00251 -1.11282 D20 0.01113 -0.00001 0.00047 -0.00325 -0.00278 0.00834 D21 3.13832 -0.00001 0.00043 -0.00280 -0.00237 3.13595 D22 3.13999 -0.00002 -0.00010 -0.00048 -0.00059 3.13940 D23 0.00415 -0.00001 0.00019 -0.00075 -0.00057 0.00358 D24 -0.00807 -0.00001 -0.00012 -0.00003 -0.00015 -0.00822 D25 3.13928 0.00000 0.00016 -0.00029 -0.00013 3.13915 D26 3.13754 0.00000 -0.00006 0.00032 0.00026 3.13780 D27 -0.00809 0.00000 -0.00025 0.00057 0.00032 -0.00777 D28 0.01079 -0.00001 -0.00002 -0.00014 -0.00016 0.01063 D29 -3.13485 0.00000 -0.00021 0.00011 -0.00010 -3.13495 Item Value Threshold Converged? Maximum Force 0.000245 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.011863 0.001800 NO RMS Displacement 0.004000 0.001200 NO Predicted change in Energy=-1.083095D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.667517 0.902325 -0.466557 2 6 0 -0.709518 0.946720 0.244056 3 1 0 0.545480 0.482555 -1.472649 4 1 0 -0.561977 1.349201 1.258536 5 1 0 -1.362199 1.655279 -0.280958 6 6 0 1.708685 0.123978 0.291238 7 6 0 2.337911 -0.964571 -0.153924 8 1 0 1.946314 0.500615 1.288639 9 1 0 3.083986 -1.480973 0.444354 10 1 0 2.133338 -1.378475 -1.139411 11 1 0 1.015027 1.938623 -0.592022 12 6 0 -1.383628 -0.395239 0.329125 13 6 0 -2.587954 -0.677695 -0.169162 14 1 0 -0.817443 -1.181061 0.829983 15 1 0 -3.026860 -1.668221 -0.081903 16 1 0 -3.185714 0.073701 -0.682304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550216 0.000000 3 H 1.096960 2.176591 0.000000 4 H 2.165017 1.101331 3.071955 0.000000 5 H 2.172817 1.097127 2.536661 1.761840 0.000000 6 C 1.504695 2.554767 2.143110 2.755493 3.478882 7 C 2.524531 3.619150 2.654434 3.969627 4.535479 8 H 2.208484 2.888530 3.096348 2.648117 3.839679 9 H 3.514141 4.508269 3.738229 4.686771 5.489145 10 H 2.793458 3.924582 2.468962 4.522730 4.707375 11 H 1.100190 2.157999 1.765251 2.501784 2.414177 12 C 2.554208 1.504166 2.781792 2.140559 2.139459 13 C 3.630840 2.517537 3.586595 3.201752 2.637753 14 H 2.868208 2.209617 3.150760 2.578982 3.094475 15 H 4.517089 3.509165 4.395637 4.120348 3.722416 16 H 3.947220 2.784214 3.835833 3.503963 2.446973 6 7 8 9 10 6 C 0.000000 7 C 1.333804 0.000000 8 H 1.092306 2.093109 0.000000 9 H 2.119143 1.086847 2.435940 0.000000 10 H 2.117652 1.088279 3.075936 1.850013 0.000000 11 H 2.134068 3.220324 2.544022 4.128959 3.543077 12 C 3.135829 3.795699 3.579348 4.599095 3.936038 13 C 4.394969 4.934236 4.906443 5.761299 4.870633 14 H 2.893906 3.312280 3.267529 3.931896 3.553109 15 H 5.077066 5.411200 5.595953 6.136322 5.275407 16 H 4.990535 5.645142 5.514034 6.557096 5.532637 11 12 13 14 15 11 H 0.000000 12 C 3.471163 0.000000 13 C 4.472740 1.333593 0.000000 14 H 3.887477 1.090386 2.094369 0.000000 15 H 5.441177 2.118877 1.086920 2.439341 0.000000 16 H 4.596989 2.119057 1.088681 3.077361 1.849327 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.667384 0.908458 0.460279 2 6 0 0.713530 0.945368 -0.243200 3 1 0 -0.552174 0.491824 1.468477 4 1 0 0.572797 1.344776 -1.259859 5 1 0 1.365996 1.653429 0.282752 6 6 0 -1.707355 0.131184 -0.300255 7 6 0 -2.342859 -0.953503 0.145415 8 1 0 -1.938357 0.505134 -1.300221 9 1 0 -3.087636 -1.469333 -0.454971 10 1 0 -2.144984 -1.364642 1.133423 11 1 0 -1.011795 1.946440 0.580248 12 6 0 1.383213 -0.399305 -0.319967 13 6 0 2.583864 -0.684329 0.185670 14 1 0 0.816833 -1.184854 -0.821034 15 1 0 3.019633 -1.676734 0.104228 16 1 0 3.181629 0.066724 0.699308 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0911893 1.8590711 1.6119839 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.7042333874 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.12D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Physical Comp\OPTIMISATION OF HEXADIENE (Gauch 3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000441 0.000170 0.000114 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.611328867 A.U. after 8 cycles NFock= 8 Conv=0.67D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000067584 0.000063894 -0.000104307 2 6 0.000054815 0.000146651 0.000062857 3 1 -0.000004267 -0.000017677 0.000015780 4 1 -0.000014952 -0.000022066 -0.000011041 5 1 0.000008606 -0.000021090 -0.000013058 6 6 0.000060875 -0.000036291 0.000113465 7 6 -0.000007574 0.000018617 -0.000050444 8 1 -0.000031370 0.000008531 0.000005252 9 1 0.000019591 -0.000012907 0.000009638 10 1 0.000003386 -0.000017848 -0.000001363 11 1 0.000014674 -0.000027803 0.000010078 12 6 -0.000025743 -0.000117157 -0.000013830 13 6 -0.000014714 0.000046718 0.000004507 14 1 0.000030989 0.000011700 -0.000012082 15 1 -0.000012545 -0.000018150 0.000000618 16 1 -0.000014187 -0.000005123 -0.000016071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146651 RMS 0.000044089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089239 RMS 0.000021636 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.27D-06 DEPred=-1.08D-06 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.87D-02 DXNew= 5.6626D-01 5.5993D-02 Trust test= 1.18D+00 RLast= 1.87D-02 DXMaxT set to 3.37D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00303 0.00415 0.00649 0.01690 0.01705 Eigenvalues --- 0.03121 0.03195 0.03197 0.03209 0.03968 Eigenvalues --- 0.04369 0.05092 0.05399 0.09417 0.09468 Eigenvalues --- 0.12874 0.13000 0.15127 0.15932 0.16000 Eigenvalues --- 0.16000 0.16007 0.16010 0.21375 0.21931 Eigenvalues --- 0.21972 0.22175 0.27509 0.30933 0.31487 Eigenvalues --- 0.34946 0.35189 0.35482 0.35560 0.36355 Eigenvalues --- 0.36641 0.36666 0.36718 0.36796 0.37522 Eigenvalues --- 0.62872 0.67639 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-9.13573900D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.33314 -0.27560 -0.09304 0.03549 Iteration 1 RMS(Cart)= 0.00247490 RMS(Int)= 0.00000228 Iteration 2 RMS(Cart)= 0.00000331 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92948 0.00000 0.00011 -0.00029 -0.00018 2.92930 R2 2.07295 -0.00001 -0.00008 0.00006 -0.00003 2.07293 R3 2.84346 0.00008 0.00019 0.00011 0.00030 2.84376 R4 2.07906 -0.00002 -0.00006 -0.00002 -0.00008 2.07898 R5 2.08121 -0.00002 -0.00008 0.00001 -0.00007 2.08114 R6 2.07327 -0.00001 -0.00007 0.00002 -0.00005 2.07322 R7 2.84246 0.00009 0.00018 0.00013 0.00031 2.84277 R8 2.52052 0.00003 0.00015 -0.00008 0.00008 2.52060 R9 2.06416 0.00000 -0.00008 0.00005 -0.00003 2.06413 R10 2.05384 0.00002 -0.00003 0.00007 0.00004 2.05388 R11 2.05655 0.00001 -0.00004 0.00004 0.00000 2.05655 R12 2.52013 0.00003 0.00014 -0.00007 0.00007 2.52019 R13 2.06053 0.00000 -0.00005 0.00007 0.00001 2.06054 R14 2.05398 0.00002 -0.00004 0.00007 0.00003 2.05402 R15 2.05731 0.00001 -0.00004 0.00004 0.00000 2.05731 A1 1.90981 0.00001 -0.00002 0.00016 0.00015 1.90996 A2 1.98079 -0.00003 0.00009 -0.00026 -0.00017 1.98062 A3 1.88166 0.00002 0.00014 -0.00001 0.00014 1.88179 A4 1.91871 0.00001 -0.00022 0.00015 -0.00007 1.91864 A5 1.86606 0.00000 -0.00005 0.00017 0.00012 1.86618 A6 1.90298 -0.00001 0.00004 -0.00019 -0.00015 1.90283 A7 1.88990 0.00002 0.00000 0.00012 0.00013 1.89002 A8 1.90453 0.00001 0.00016 -0.00001 0.00015 1.90469 A9 1.98065 -0.00004 0.00006 -0.00029 -0.00023 1.98041 A10 1.85926 0.00000 -0.00002 0.00018 0.00015 1.85941 A11 1.91132 0.00000 -0.00007 -0.00009 -0.00016 1.91116 A12 1.91414 0.00000 -0.00014 0.00013 -0.00001 1.91413 A13 2.19015 -0.00002 0.00004 -0.00018 -0.00014 2.19000 A14 2.01754 -0.00002 -0.00012 0.00003 -0.00009 2.01745 A15 2.07548 0.00004 0.00009 0.00015 0.00023 2.07572 A16 2.12691 0.00000 -0.00002 -0.00004 -0.00006 2.12684 A17 2.12227 0.00002 0.00010 0.00005 0.00015 2.12242 A18 2.03399 -0.00001 -0.00008 0.00000 -0.00008 2.03391 A19 2.18041 0.00000 0.00012 -0.00005 0.00007 2.18048 A20 2.02221 -0.00003 -0.00016 -0.00007 -0.00023 2.02198 A21 2.08049 0.00003 0.00005 0.00012 0.00017 2.08066 A22 2.12667 -0.00001 -0.00004 -0.00009 -0.00012 2.12655 A23 2.12442 0.00002 0.00010 0.00009 0.00019 2.12462 A24 2.03208 -0.00001 -0.00007 0.00000 -0.00007 2.03202 D1 3.11964 -0.00002 0.00034 -0.00114 -0.00080 3.11884 D2 -1.14643 0.00000 0.00040 -0.00087 -0.00047 -1.14690 D3 0.99373 -0.00001 0.00038 -0.00091 -0.00053 0.99320 D4 0.96954 -0.00002 0.00056 -0.00127 -0.00071 0.96883 D5 2.98665 0.00000 0.00063 -0.00100 -0.00037 2.98628 D6 -1.15637 -0.00001 0.00061 -0.00105 -0.00044 -1.15681 D7 -1.14007 0.00000 0.00035 -0.00085 -0.00050 -1.14057 D8 0.87704 0.00002 0.00041 -0.00059 -0.00017 0.87687 D9 3.01721 0.00001 0.00039 -0.00063 -0.00024 3.01697 D10 2.07998 0.00001 0.00115 0.00224 0.00339 2.08337 D11 -1.05576 0.00001 0.00102 0.00189 0.00291 -1.05285 D12 -0.06523 0.00002 0.00126 0.00210 0.00336 -0.06187 D13 3.08221 0.00001 0.00113 0.00175 0.00289 3.08509 D14 -2.10565 0.00001 0.00142 0.00193 0.00334 -2.10230 D15 1.04180 0.00001 0.00129 0.00158 0.00287 1.04466 D16 -2.12650 -0.00001 -0.00118 -0.00228 -0.00346 -2.12996 D17 1.00110 -0.00001 -0.00106 -0.00198 -0.00304 0.99807 D18 2.04276 -0.00001 -0.00118 -0.00217 -0.00335 2.03941 D19 -1.11282 -0.00001 -0.00106 -0.00187 -0.00293 -1.11575 D20 0.00834 -0.00002 -0.00103 -0.00240 -0.00343 0.00491 D21 3.13595 -0.00001 -0.00091 -0.00210 -0.00301 3.13294 D22 3.13940 -0.00001 -0.00008 -0.00050 -0.00058 3.13882 D23 0.00358 -0.00001 -0.00022 -0.00043 -0.00065 0.00293 D24 -0.00822 0.00000 0.00005 -0.00014 -0.00008 -0.00831 D25 3.13915 0.00000 -0.00009 -0.00007 -0.00016 3.13899 D26 3.13780 0.00001 0.00003 0.00043 0.00047 3.13827 D27 -0.00777 0.00001 0.00016 0.00035 0.00052 -0.00726 D28 0.01063 0.00000 -0.00009 0.00013 0.00004 0.01067 D29 -3.13495 0.00000 0.00004 0.00005 0.00008 -3.13486 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.008647 0.001800 NO RMS Displacement 0.002475 0.001200 NO Predicted change in Energy=-2.787424D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.667687 0.901486 -0.466924 2 6 0 -0.709559 0.946549 0.243026 3 1 0 0.546173 0.481127 -1.472818 4 1 0 -0.562404 1.348844 1.257595 5 1 0 -1.361845 1.655193 -0.282306 6 6 0 1.708310 0.123208 0.292006 7 6 0 2.340039 -0.963687 -0.153774 8 1 0 1.943356 0.498772 1.290404 9 1 0 3.085864 -1.479837 0.445073 10 1 0 2.137913 -1.376505 -1.140221 11 1 0 1.015671 1.937543 -0.592678 12 6 0 -1.384056 -0.395414 0.327849 13 6 0 -2.589811 -0.676737 -0.167709 14 1 0 -0.816861 -1.181946 0.826460 15 1 0 -3.028905 -1.667188 -0.080313 16 1 0 -3.188607 0.075352 -0.678627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550118 0.000000 3 H 1.096946 2.176604 0.000000 4 H 2.164999 1.101293 3.071975 0.000000 5 H 2.172822 1.097099 2.536983 1.761888 0.000000 6 C 1.504854 2.554678 2.143192 2.755121 3.478888 7 C 2.524617 3.620290 2.654302 3.970382 4.536407 8 H 2.208553 2.887120 3.096422 2.646230 3.838629 9 H 3.514259 4.509258 3.738143 4.687376 5.489955 10 H 2.793589 3.926583 2.468817 4.524242 4.709089 11 H 1.100146 2.157983 1.765283 2.502079 2.414256 12 C 2.554068 1.504329 2.781458 2.140556 2.139573 13 C 3.632026 2.517759 3.588642 3.200758 2.637979 14 H 2.866603 2.209615 3.148072 2.579831 3.094467 15 H 4.518002 3.509349 4.397216 4.119475 3.722648 16 H 3.949471 2.784619 3.839788 3.502525 2.447453 6 7 8 9 10 6 C 0.000000 7 C 1.333844 0.000000 8 H 1.092288 2.093273 0.000000 9 H 2.119159 1.086869 2.436145 0.000000 10 H 2.117775 1.088279 3.076110 1.849985 0.000000 11 H 2.134064 3.219274 2.544928 4.128089 3.541490 12 C 3.135758 3.797864 3.577394 4.601076 3.939801 13 C 4.396031 4.938214 4.904846 5.764873 4.877174 14 H 2.892327 3.312780 3.264790 3.932615 3.554769 15 H 5.077927 5.415336 5.594070 6.140157 5.282415 16 H 4.992415 5.649867 5.513021 6.561273 5.540106 11 12 13 14 15 11 H 0.000000 12 C 3.471131 0.000000 13 C 4.473764 1.333629 0.000000 14 H 3.886302 1.090392 2.094507 0.000000 15 H 5.441985 2.118852 1.086938 2.439433 0.000000 16 H 4.599032 2.119202 1.088684 3.077542 1.849305 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.667451 0.908127 0.459863 2 6 0 0.713764 0.944871 -0.242821 3 1 0 -0.552976 0.491627 1.468186 4 1 0 0.573626 1.343368 -1.259879 5 1 0 1.365933 1.653262 0.282997 6 6 0 -1.706958 0.130585 -0.301347 7 6 0 -2.345259 -0.951960 0.145651 8 1 0 -1.935174 0.502757 -1.302596 9 1 0 -3.089829 -1.467818 -0.455006 10 1 0 -2.150041 -1.361311 1.134931 11 1 0 -1.012116 1.946038 0.579308 12 6 0 1.383536 -0.400015 -0.318264 13 6 0 2.585512 -0.683820 0.184999 14 1 0 0.816013 -1.186503 -0.816568 15 1 0 3.021255 -1.676309 0.104209 16 1 0 3.184438 0.068159 0.695928 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1006444 1.8572229 1.6108951 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.6874789602 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.12D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Physical Comp\OPTIMISATION OF HEXADIENE (Gauch 3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000289 0.000066 0.000095 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.611329283 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015712 0.000000075 -0.000019177 2 6 0.000009673 0.000022500 0.000016425 3 1 0.000000611 -0.000004170 0.000003083 4 1 -0.000005257 0.000000195 0.000004771 5 1 -0.000004695 -0.000004312 -0.000003591 6 6 0.000033282 -0.000032259 -0.000004437 7 6 -0.000013134 0.000036543 0.000011335 8 1 -0.000010418 0.000005608 0.000009441 9 1 0.000006558 -0.000011234 0.000005903 10 1 -0.000002359 -0.000002041 -0.000002583 11 1 0.000018673 0.000002780 0.000001141 12 6 -0.000048608 -0.000028375 -0.000018222 13 6 0.000030989 0.000019258 0.000018233 14 1 0.000010828 0.000003328 -0.000007437 15 1 -0.000008336 -0.000010828 -0.000006949 16 1 -0.000002094 0.000002932 -0.000007936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048608 RMS 0.000015736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027018 RMS 0.000008102 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -4.16D-07 DEPred=-2.79D-07 R= 1.49D+00 Trust test= 1.49D+00 RLast= 1.12D-02 DXMaxT set to 3.37D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00261 0.00350 0.00649 0.01701 0.01712 Eigenvalues --- 0.03131 0.03195 0.03197 0.03211 0.03972 Eigenvalues --- 0.04362 0.05016 0.05400 0.09365 0.09470 Eigenvalues --- 0.12786 0.13014 0.14777 0.15992 0.16000 Eigenvalues --- 0.16002 0.16006 0.16136 0.21377 0.21955 Eigenvalues --- 0.21977 0.22176 0.27912 0.30520 0.31475 Eigenvalues --- 0.35085 0.35222 0.35502 0.35579 0.36379 Eigenvalues --- 0.36641 0.36668 0.36722 0.36797 0.38100 Eigenvalues --- 0.62871 0.69571 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.24861538D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.37177 -0.41109 0.04940 -0.01522 0.00514 Iteration 1 RMS(Cart)= 0.00115178 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92930 0.00002 -0.00005 0.00007 0.00002 2.92932 R2 2.07293 0.00000 -0.00001 0.00000 -0.00001 2.07292 R3 2.84376 0.00002 0.00011 -0.00002 0.00009 2.84385 R4 2.07898 0.00001 -0.00003 0.00005 0.00002 2.07900 R5 2.08114 0.00000 -0.00002 0.00003 0.00000 2.08115 R6 2.07322 0.00000 -0.00002 0.00002 0.00000 2.07321 R7 2.84277 0.00002 0.00012 -0.00001 0.00011 2.84288 R8 2.52060 -0.00003 0.00002 -0.00006 -0.00004 2.52056 R9 2.06413 0.00001 -0.00001 0.00002 0.00001 2.06414 R10 2.05388 0.00001 0.00001 0.00002 0.00004 2.05392 R11 2.05655 0.00001 0.00000 0.00001 0.00001 2.05656 R12 2.52019 -0.00003 0.00002 -0.00007 -0.00004 2.52015 R13 2.06054 0.00000 0.00000 0.00001 0.00001 2.06055 R14 2.05402 0.00001 0.00001 0.00003 0.00004 2.05405 R15 2.05731 0.00000 0.00000 0.00001 0.00001 2.05732 A1 1.90996 0.00000 0.00006 0.00000 0.00006 1.91002 A2 1.98062 0.00000 -0.00004 0.00000 -0.00004 1.98058 A3 1.88179 0.00001 0.00004 0.00011 0.00015 1.88194 A4 1.91864 0.00000 -0.00001 -0.00002 -0.00002 1.91862 A5 1.86618 0.00000 0.00004 -0.00002 0.00002 1.86620 A6 1.90283 -0.00001 -0.00009 -0.00007 -0.00016 1.90267 A7 1.89002 0.00000 0.00006 0.00000 0.00005 1.89007 A8 1.90469 0.00001 0.00003 0.00009 0.00012 1.90481 A9 1.98041 -0.00001 -0.00005 -0.00002 -0.00008 1.98034 A10 1.85941 0.00000 0.00005 -0.00002 0.00002 1.85943 A11 1.91116 0.00000 -0.00003 0.00001 -0.00003 1.91113 A12 1.91413 -0.00001 -0.00004 -0.00004 -0.00008 1.91405 A13 2.19000 0.00000 -0.00005 0.00004 -0.00001 2.18999 A14 2.01745 -0.00001 -0.00003 -0.00006 -0.00009 2.01736 A15 2.07572 0.00001 0.00008 0.00002 0.00010 2.07582 A16 2.12684 0.00001 -0.00002 0.00007 0.00005 2.12689 A17 2.12242 -0.00001 0.00005 -0.00007 -0.00002 2.12240 A18 2.03391 0.00000 -0.00003 0.00000 -0.00003 2.03388 A19 2.18048 0.00000 0.00003 0.00000 0.00002 2.18050 A20 2.02198 -0.00001 -0.00008 -0.00003 -0.00011 2.02186 A21 2.08066 0.00001 0.00006 0.00003 0.00009 2.08075 A22 2.12655 0.00000 -0.00004 0.00005 0.00001 2.12656 A23 2.12462 0.00000 0.00007 -0.00004 0.00002 2.12464 A24 2.03202 0.00000 -0.00003 -0.00001 -0.00003 2.03199 D1 3.11884 0.00000 -0.00065 -0.00003 -0.00069 3.11816 D2 -1.14690 0.00000 -0.00055 -0.00001 -0.00056 -1.14746 D3 0.99320 -0.00001 -0.00062 -0.00002 -0.00063 0.99256 D4 0.96883 -0.00001 -0.00066 -0.00001 -0.00067 0.96817 D5 2.98628 0.00000 -0.00056 0.00001 -0.00054 2.98573 D6 -1.15681 -0.00001 -0.00062 0.00001 -0.00062 -1.15743 D7 -1.14057 0.00000 -0.00056 0.00001 -0.00054 -1.14112 D8 0.87687 0.00001 -0.00045 0.00003 -0.00042 0.87645 D9 3.01697 0.00000 -0.00052 0.00002 -0.00049 3.01648 D10 2.08337 0.00000 0.00121 -0.00004 0.00117 2.08453 D11 -1.05285 0.00000 0.00105 0.00009 0.00114 -1.05172 D12 -0.06187 0.00000 0.00117 -0.00002 0.00114 -0.06073 D13 3.08509 0.00000 0.00101 0.00011 0.00111 3.08621 D14 -2.10230 0.00001 0.00117 0.00005 0.00122 -2.10108 D15 1.04466 0.00001 0.00101 0.00018 0.00119 1.04586 D16 -2.12996 0.00000 -0.00116 -0.00036 -0.00153 -2.13149 D17 0.99807 -0.00001 -0.00102 -0.00053 -0.00155 0.99652 D18 2.03941 0.00000 -0.00117 -0.00035 -0.00152 2.03789 D19 -1.11575 -0.00001 -0.00103 -0.00051 -0.00154 -1.11729 D20 0.00491 0.00000 -0.00119 -0.00029 -0.00148 0.00343 D21 3.13294 0.00000 -0.00105 -0.00046 -0.00151 3.13143 D22 3.13882 0.00000 -0.00018 0.00014 -0.00004 3.13878 D23 0.00293 0.00000 -0.00023 0.00006 -0.00017 0.00276 D24 -0.00831 0.00000 -0.00001 0.00000 -0.00001 -0.00831 D25 3.13899 0.00000 -0.00006 -0.00008 -0.00014 3.13885 D26 3.13827 0.00000 0.00016 -0.00020 -0.00004 3.13823 D27 -0.00726 0.00000 0.00019 -0.00008 0.00011 -0.00714 D28 0.01067 0.00000 0.00002 -0.00003 -0.00001 0.01065 D29 -3.13486 0.00000 0.00005 0.00009 0.00014 -3.13472 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003871 0.001800 NO RMS Displacement 0.001152 0.001200 YES Predicted change in Energy=-4.505650D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.667749 0.901042 -0.467145 2 6 0 -0.709567 0.946322 0.242680 3 1 0 0.546401 0.480265 -1.472880 4 1 0 -0.562465 1.348380 1.257353 5 1 0 -1.361756 1.655114 -0.282568 6 6 0 1.708340 0.123081 0.292248 7 6 0 2.341041 -0.963227 -0.153516 8 1 0 1.942393 0.498485 1.290945 9 1 0 3.086802 -1.479188 0.445607 10 1 0 2.139740 -1.375845 -1.140222 11 1 0 1.015894 1.937014 -0.593249 12 6 0 -1.384322 -0.395596 0.327188 13 6 0 -2.590743 -0.676211 -0.167087 14 1 0 -0.816600 -1.182631 0.824412 15 1 0 -3.029960 -1.666658 -0.080019 16 1 0 -3.189982 0.076415 -0.676705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550130 0.000000 3 H 1.096942 2.176652 0.000000 4 H 2.165048 1.101295 3.072032 0.000000 5 H 2.172921 1.097098 2.537356 1.761905 0.000000 6 C 1.504902 2.554693 2.143212 2.754876 3.478941 7 C 2.524632 3.620712 2.654265 3.970444 4.536857 8 H 2.208540 2.886574 3.096426 2.645328 3.838116 9 H 3.514317 4.509622 3.738139 4.687347 5.490333 10 H 2.793565 3.927267 2.468712 4.524564 4.709858 11 H 1.100157 2.158116 1.765303 2.502485 2.414376 12 C 2.554061 1.504386 2.781199 2.140586 2.139561 13 C 3.632565 2.517805 3.589457 3.200298 2.637957 14 H 2.865851 2.209594 3.146513 2.580317 3.094414 15 H 4.518407 3.509419 4.397692 4.119169 3.722647 16 H 3.950444 2.784684 3.841555 3.501759 2.447456 6 7 8 9 10 6 C 0.000000 7 C 1.333822 0.000000 8 H 1.092293 2.093320 0.000000 9 H 2.119184 1.086887 2.436279 0.000000 10 H 2.117748 1.088285 3.076139 1.849989 0.000000 11 H 2.133996 3.218817 2.545182 4.127750 3.540798 12 C 3.136049 3.798896 3.577043 4.602080 3.941217 13 C 4.396813 4.940147 4.904598 5.766687 4.879954 14 H 2.891955 3.312880 3.264329 3.932936 3.554865 15 H 5.078704 5.417367 5.593897 6.142166 5.285300 16 H 4.993456 5.652149 5.512808 6.563345 5.543450 11 12 13 14 15 11 H 0.000000 12 C 3.471212 0.000000 13 C 4.474191 1.333605 0.000000 14 H 3.885869 1.090396 2.094544 0.000000 15 H 5.442315 2.118854 1.086959 2.439517 0.000000 16 H 4.599803 2.119198 1.088689 3.077578 1.849309 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.667475 0.907868 0.459784 2 6 0 0.713825 0.944523 -0.242761 3 1 0 -0.553215 0.491252 1.468078 4 1 0 0.573786 1.342480 -1.260046 5 1 0 1.365936 1.653179 0.282768 6 6 0 -1.706985 0.130479 -0.301673 7 6 0 -2.346337 -0.951297 0.145621 8 1 0 -1.934163 0.502194 -1.303333 9 1 0 -3.090863 -1.467101 -0.455171 10 1 0 -2.151991 -1.360153 1.135282 11 1 0 -1.012236 1.945757 0.579253 12 6 0 1.383766 -0.400385 -0.317463 13 6 0 2.586388 -0.683417 0.184627 14 1 0 0.815661 -1.187483 -0.814151 15 1 0 3.022187 -1.675957 0.104478 16 1 0 3.185807 0.069206 0.694037 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1057621 1.8562661 1.6103313 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.6792946759 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.12D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Physical Comp\OPTIMISATION OF HEXADIENE (Gauch 3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000112 0.000018 0.000031 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.611329339 A.U. after 7 cycles NFock= 7 Conv=0.47D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000207 -0.000005238 0.000006188 2 6 0.000000927 -0.000005912 0.000001571 3 1 0.000000513 0.000002086 -0.000001921 4 1 -0.000000200 0.000003754 0.000002114 5 1 0.000001508 0.000002409 -0.000001311 6 6 -0.000002949 -0.000007745 -0.000006167 7 6 -0.000001511 0.000003247 0.000012871 8 1 -0.000000189 0.000002527 0.000004684 9 1 -0.000000373 -0.000001338 0.000000315 10 1 0.000000513 0.000000692 -0.000001085 11 1 0.000000443 0.000002891 0.000001874 12 6 -0.000003074 0.000000062 -0.000010536 13 6 0.000007628 -0.000001371 0.000000123 14 1 0.000000224 -0.000000448 -0.000000899 15 1 -0.000002989 0.000001840 -0.000003874 16 1 -0.000000264 0.000002545 -0.000003948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012871 RMS 0.000003823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005770 RMS 0.000002112 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -5.64D-08 DEPred=-4.51D-08 R= 1.25D+00 Trust test= 1.25D+00 RLast= 5.03D-03 DXMaxT set to 3.37D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00256 0.00326 0.00644 0.01702 0.01720 Eigenvalues --- 0.03128 0.03195 0.03202 0.03240 0.03977 Eigenvalues --- 0.04290 0.05053 0.05396 0.09449 0.09541 Eigenvalues --- 0.12602 0.13025 0.14650 0.15996 0.16000 Eigenvalues --- 0.16005 0.16011 0.16097 0.21353 0.21971 Eigenvalues --- 0.21979 0.22212 0.28158 0.31039 0.31472 Eigenvalues --- 0.35063 0.35216 0.35511 0.35602 0.36390 Eigenvalues --- 0.36641 0.36665 0.36759 0.36796 0.37841 Eigenvalues --- 0.62870 0.68716 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.97337 0.06439 -0.06133 0.02180 0.00178 Iteration 1 RMS(Cart)= 0.00013273 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92932 -0.00001 0.00000 -0.00001 -0.00002 2.92930 R2 2.07292 0.00000 0.00000 0.00000 0.00000 2.07292 R3 2.84385 0.00000 0.00001 -0.00001 0.00000 2.84385 R4 2.07900 0.00000 0.00000 0.00001 0.00001 2.07900 R5 2.08115 0.00000 0.00000 0.00001 0.00001 2.08115 R6 2.07321 0.00000 0.00000 0.00000 0.00000 2.07322 R7 2.84288 0.00000 0.00001 -0.00001 0.00000 2.84288 R8 2.52056 -0.00001 0.00000 -0.00001 -0.00001 2.52055 R9 2.06414 0.00000 0.00000 0.00001 0.00001 2.06414 R10 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R11 2.05656 0.00000 0.00000 0.00000 0.00001 2.05657 R12 2.52015 0.00000 0.00000 -0.00001 -0.00001 2.52014 R13 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R14 2.05405 0.00000 0.00000 0.00000 0.00000 2.05406 R15 2.05732 0.00000 0.00000 0.00000 0.00000 2.05733 A1 1.91002 0.00000 0.00000 0.00000 0.00000 1.91002 A2 1.98058 0.00000 -0.00001 -0.00001 -0.00002 1.98057 A3 1.88194 0.00000 -0.00001 0.00000 0.00000 1.88194 A4 1.91862 0.00000 0.00001 0.00001 0.00003 1.91865 A5 1.86620 0.00000 0.00001 -0.00002 -0.00001 1.86619 A6 1.90267 0.00000 -0.00001 0.00001 0.00000 1.90267 A7 1.89007 0.00000 0.00001 -0.00001 0.00000 1.89007 A8 1.90481 0.00000 -0.00001 0.00000 0.00000 1.90480 A9 1.98034 0.00000 -0.00001 -0.00001 -0.00002 1.98032 A10 1.85943 0.00000 0.00001 -0.00002 -0.00001 1.85942 A11 1.91113 0.00000 0.00000 0.00003 0.00003 1.91117 A12 1.91405 0.00000 0.00000 0.00000 0.00000 1.91405 A13 2.18999 0.00000 -0.00001 0.00002 0.00002 2.19001 A14 2.01736 0.00000 0.00000 -0.00002 -0.00002 2.01734 A15 2.07582 0.00000 0.00001 0.00000 0.00001 2.07583 A16 2.12689 0.00000 0.00000 0.00002 0.00002 2.12692 A17 2.12240 0.00000 0.00000 -0.00002 -0.00002 2.12238 A18 2.03388 0.00000 0.00000 0.00000 -0.00001 2.03387 A19 2.18050 0.00000 0.00000 0.00000 0.00000 2.18050 A20 2.02186 0.00000 0.00000 -0.00001 -0.00001 2.02185 A21 2.08075 0.00000 0.00001 0.00001 0.00001 2.08076 A22 2.12656 0.00000 0.00000 0.00002 0.00002 2.12658 A23 2.12464 0.00000 0.00000 -0.00001 -0.00001 2.12463 A24 2.03199 0.00000 0.00000 -0.00001 -0.00001 2.03197 D1 3.11816 0.00000 -0.00012 0.00003 -0.00009 3.11807 D2 -1.14746 0.00000 -0.00011 0.00000 -0.00011 -1.14757 D3 0.99256 0.00000 -0.00012 0.00000 -0.00012 0.99245 D4 0.96817 0.00000 -0.00013 0.00001 -0.00011 0.96805 D5 2.98573 0.00000 -0.00012 -0.00001 -0.00013 2.98560 D6 -1.15743 0.00000 -0.00013 -0.00001 -0.00014 -1.15757 D7 -1.14112 0.00000 -0.00010 0.00000 -0.00010 -1.14122 D8 0.87645 0.00000 -0.00009 -0.00002 -0.00012 0.87633 D9 3.01648 0.00000 -0.00011 -0.00002 -0.00013 3.01635 D10 2.08453 0.00000 0.00002 -0.00005 -0.00003 2.08450 D11 -1.05172 0.00000 0.00001 -0.00009 -0.00008 -1.05180 D12 -0.06073 0.00000 0.00001 -0.00005 -0.00004 -0.06077 D13 3.08621 0.00000 0.00000 -0.00009 -0.00009 3.08612 D14 -2.10108 0.00000 -0.00001 -0.00005 -0.00005 -2.10113 D15 1.04586 0.00000 -0.00001 -0.00008 -0.00010 1.04576 D16 -2.13149 0.00000 0.00000 -0.00016 -0.00016 -2.13164 D17 0.99652 0.00000 0.00001 -0.00010 -0.00009 0.99642 D18 2.03789 0.00000 0.00000 -0.00016 -0.00016 2.03773 D19 -1.11729 0.00000 0.00000 -0.00010 -0.00010 -1.11739 D20 0.00343 0.00000 -0.00002 -0.00016 -0.00017 0.00325 D21 3.13143 0.00000 -0.00001 -0.00010 -0.00011 3.13132 D22 3.13878 0.00000 -0.00001 -0.00005 -0.00005 3.13873 D23 0.00276 0.00000 0.00000 0.00001 0.00000 0.00277 D24 -0.00831 0.00000 0.00000 -0.00001 -0.00001 -0.00832 D25 3.13885 0.00000 0.00000 0.00005 0.00005 3.13890 D26 3.13823 0.00000 0.00001 0.00006 0.00007 3.13831 D27 -0.00714 0.00000 0.00000 0.00002 0.00002 -0.00712 D28 0.01065 0.00000 0.00000 0.00001 0.00001 0.01066 D29 -3.13472 0.00000 0.00000 -0.00004 -0.00004 -3.13477 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000530 0.001800 YES RMS Displacement 0.000133 0.001200 YES Predicted change in Energy=-1.487598D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5501 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0969 -DE/DX = 0.0 ! ! R3 R(1,6) 1.5049 -DE/DX = 0.0 ! ! R4 R(1,11) 1.1002 -DE/DX = 0.0 ! ! R5 R(2,4) 1.1013 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0971 -DE/DX = 0.0 ! ! R7 R(2,12) 1.5044 -DE/DX = 0.0 ! ! R8 R(6,7) 1.3338 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0923 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0869 -DE/DX = 0.0 ! ! R11 R(7,10) 1.0883 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3336 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0904 -DE/DX = 0.0 ! ! R14 R(13,15) 1.087 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0887 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.436 -DE/DX = 0.0 ! ! A2 A(2,1,6) 113.4789 -DE/DX = 0.0 ! ! A3 A(2,1,11) 107.8275 -DE/DX = 0.0 ! ! A4 A(3,1,6) 109.9288 -DE/DX = 0.0 ! ! A5 A(3,1,11) 106.9254 -DE/DX = 0.0 ! ! A6 A(6,1,11) 109.0151 -DE/DX = 0.0 ! ! A7 A(1,2,4) 108.2932 -DE/DX = 0.0 ! ! A8 A(1,2,5) 109.1374 -DE/DX = 0.0 ! ! A9 A(1,2,12) 113.465 -DE/DX = 0.0 ! ! A10 A(4,2,5) 106.5377 -DE/DX = 0.0 ! ! A11 A(4,2,12) 109.4999 -DE/DX = 0.0 ! ! A12 A(5,2,12) 109.6668 -DE/DX = 0.0 ! ! A13 A(1,6,7) 125.4772 -DE/DX = 0.0 ! ! A14 A(1,6,8) 115.5864 -DE/DX = 0.0 ! ! A15 A(7,6,8) 118.9357 -DE/DX = 0.0 ! ! A16 A(6,7,9) 121.862 -DE/DX = 0.0 ! ! A17 A(6,7,10) 121.6046 -DE/DX = 0.0 ! ! A18 A(9,7,10) 116.5327 -DE/DX = 0.0 ! ! A19 A(2,12,13) 124.9334 -DE/DX = 0.0 ! ! A20 A(2,12,14) 115.8442 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.218 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8427 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.7327 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.4242 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 178.6573 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -65.7448 -DE/DX = 0.0 ! ! D3 D(3,1,2,12) 56.8697 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 55.4719 -DE/DX = 0.0 ! ! D5 D(6,1,2,5) 171.0698 -DE/DX = 0.0 ! ! D6 D(6,1,2,12) -66.3157 -DE/DX = 0.0 ! ! D7 D(11,1,2,4) -65.3812 -DE/DX = 0.0 ! ! D8 D(11,1,2,5) 50.2167 -DE/DX = 0.0 ! ! D9 D(11,1,2,12) 172.8313 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 119.435 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -60.2589 -DE/DX = 0.0 ! ! D12 D(3,1,6,7) -3.4795 -DE/DX = 0.0 ! ! D13 D(3,1,6,8) 176.8266 -DE/DX = 0.0 ! ! D14 D(11,1,6,7) -120.3831 -DE/DX = 0.0 ! ! D15 D(11,1,6,8) 59.9231 -DE/DX = 0.0 ! ! D16 D(1,2,12,13) -122.1253 -DE/DX = 0.0 ! ! D17 D(1,2,12,14) 57.0963 -DE/DX = 0.0 ! ! D18 D(4,2,12,13) 116.7626 -DE/DX = 0.0 ! ! D19 D(4,2,12,14) -64.0158 -DE/DX = 0.0 ! ! D20 D(5,2,12,13) 0.1963 -DE/DX = 0.0 ! ! D21 D(5,2,12,14) 179.4178 -DE/DX = 0.0 ! ! D22 D(1,6,7,9) 179.8391 -DE/DX = 0.0 ! ! D23 D(1,6,7,10) 0.1583 -DE/DX = 0.0 ! ! D24 D(8,6,7,9) -0.4764 -DE/DX = 0.0 ! ! D25 D(8,6,7,10) 179.8428 -DE/DX = 0.0 ! ! D26 D(2,12,13,15) 179.8076 -DE/DX = 0.0 ! ! D27 D(2,12,13,16) -0.4093 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.6104 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.6065 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.667749 0.901042 -0.467145 2 6 0 -0.709567 0.946322 0.242680 3 1 0 0.546401 0.480265 -1.472880 4 1 0 -0.562465 1.348380 1.257353 5 1 0 -1.361756 1.655114 -0.282568 6 6 0 1.708340 0.123081 0.292248 7 6 0 2.341041 -0.963227 -0.153516 8 1 0 1.942393 0.498485 1.290945 9 1 0 3.086802 -1.479188 0.445607 10 1 0 2.139740 -1.375845 -1.140222 11 1 0 1.015894 1.937014 -0.593249 12 6 0 -1.384322 -0.395596 0.327188 13 6 0 -2.590743 -0.676211 -0.167087 14 1 0 -0.816600 -1.182631 0.824412 15 1 0 -3.029960 -1.666658 -0.080019 16 1 0 -3.189982 0.076415 -0.676705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550130 0.000000 3 H 1.096942 2.176652 0.000000 4 H 2.165048 1.101295 3.072032 0.000000 5 H 2.172921 1.097098 2.537356 1.761905 0.000000 6 C 1.504902 2.554693 2.143212 2.754876 3.478941 7 C 2.524632 3.620712 2.654265 3.970444 4.536857 8 H 2.208540 2.886574 3.096426 2.645328 3.838116 9 H 3.514317 4.509622 3.738139 4.687347 5.490333 10 H 2.793565 3.927267 2.468712 4.524564 4.709858 11 H 1.100157 2.158116 1.765303 2.502485 2.414376 12 C 2.554061 1.504386 2.781199 2.140586 2.139561 13 C 3.632565 2.517805 3.589457 3.200298 2.637957 14 H 2.865851 2.209594 3.146513 2.580317 3.094414 15 H 4.518407 3.509419 4.397692 4.119169 3.722647 16 H 3.950444 2.784684 3.841555 3.501759 2.447456 6 7 8 9 10 6 C 0.000000 7 C 1.333822 0.000000 8 H 1.092293 2.093320 0.000000 9 H 2.119184 1.086887 2.436279 0.000000 10 H 2.117748 1.088285 3.076139 1.849989 0.000000 11 H 2.133996 3.218817 2.545182 4.127750 3.540798 12 C 3.136049 3.798896 3.577043 4.602080 3.941217 13 C 4.396813 4.940147 4.904598 5.766687 4.879954 14 H 2.891955 3.312880 3.264329 3.932936 3.554865 15 H 5.078704 5.417367 5.593897 6.142166 5.285300 16 H 4.993456 5.652149 5.512808 6.563345 5.543450 11 12 13 14 15 11 H 0.000000 12 C 3.471212 0.000000 13 C 4.474191 1.333605 0.000000 14 H 3.885869 1.090396 2.094544 0.000000 15 H 5.442315 2.118854 1.086959 2.439517 0.000000 16 H 4.599803 2.119198 1.088689 3.077578 1.849309 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.667475 0.907868 0.459784 2 6 0 0.713825 0.944523 -0.242761 3 1 0 -0.553215 0.491252 1.468078 4 1 0 0.573786 1.342480 -1.260046 5 1 0 1.365936 1.653179 0.282768 6 6 0 -1.706985 0.130479 -0.301673 7 6 0 -2.346337 -0.951297 0.145621 8 1 0 -1.934163 0.502194 -1.303333 9 1 0 -3.090863 -1.467101 -0.455171 10 1 0 -2.151991 -1.360153 1.135282 11 1 0 -1.012236 1.945757 0.579253 12 6 0 1.383766 -0.400385 -0.317463 13 6 0 2.586388 -0.683417 0.184627 14 1 0 0.815661 -1.187483 -0.814151 15 1 0 3.022187 -1.675957 0.104478 16 1 0 3.185807 0.069206 0.694037 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1057621 1.8562661 1.6103313 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18778 -10.18756 -10.18744 -10.18300 -10.17670 Alpha occ. eigenvalues -- -10.17336 -0.80866 -0.76469 -0.70974 -0.62993 Alpha occ. eigenvalues -- -0.55951 -0.54247 -0.47015 -0.45620 -0.42918 Alpha occ. eigenvalues -- -0.42693 -0.39005 -0.36727 -0.36042 -0.33537 Alpha occ. eigenvalues -- -0.32803 -0.25785 -0.24531 Alpha virt. eigenvalues -- 0.01897 0.02874 0.11466 0.12530 0.13009 Alpha virt. eigenvalues -- 0.13418 0.15068 0.17380 0.18028 0.18907 Alpha virt. eigenvalues -- 0.19362 0.20125 0.23669 0.29428 0.31094 Alpha virt. eigenvalues -- 0.37093 0.37666 0.49247 0.49560 0.52631 Alpha virt. eigenvalues -- 0.53910 0.55685 0.57958 0.61595 0.62900 Alpha virt. eigenvalues -- 0.63980 0.66328 0.67688 0.68830 0.70119 Alpha virt. eigenvalues -- 0.72195 0.76130 0.83431 0.84660 0.85765 Alpha virt. eigenvalues -- 0.86510 0.88743 0.89644 0.92161 0.92667 Alpha virt. eigenvalues -- 0.93610 0.96695 0.97784 1.00044 1.07854 Alpha virt. eigenvalues -- 1.14002 1.15091 1.23569 1.27753 1.38527 Alpha virt. eigenvalues -- 1.42077 1.47740 1.51559 1.57193 1.63024 Alpha virt. eigenvalues -- 1.68434 1.71001 1.80591 1.84180 1.87285 Alpha virt. eigenvalues -- 1.89312 1.94669 1.98398 1.98788 2.05190 Alpha virt. eigenvalues -- 2.09375 2.17600 2.19312 2.23506 2.24568 Alpha virt. eigenvalues -- 2.33399 2.36191 2.43007 2.48729 2.50197 Alpha virt. eigenvalues -- 2.57097 2.61792 2.77960 2.79474 2.87493 Alpha virt. eigenvalues -- 2.89327 4.10884 4.13186 4.18459 4.33352 Alpha virt. eigenvalues -- 4.42184 4.50172 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.052026 0.344350 0.365763 -0.045820 -0.029086 0.402617 2 C 0.344350 5.066794 -0.036372 0.365010 0.363186 -0.046794 3 H 0.365763 -0.036372 0.589717 0.005776 -0.002256 -0.039244 4 H -0.045820 0.365010 0.005776 0.606817 -0.034637 -0.005499 5 H -0.029086 0.363186 -0.002256 -0.034637 0.596557 0.004308 6 C 0.402617 -0.046794 -0.039244 -0.005499 0.004308 4.767296 7 C -0.035080 -0.001487 -0.006400 0.000216 -0.000091 0.684269 8 H -0.058211 -0.001344 0.005396 0.004442 -0.000071 0.366366 9 H 0.005031 -0.000124 0.000060 0.000004 0.000003 -0.024837 10 H -0.012320 0.000224 0.006851 0.000022 -0.000008 -0.034785 11 H 0.359605 -0.037634 -0.033752 -0.002237 -0.003733 -0.034318 12 C -0.046181 0.395991 -0.002275 -0.036259 -0.039719 -0.003544 13 C -0.000981 -0.034875 0.001506 0.000224 -0.006152 0.000197 14 H -0.003506 -0.058080 0.000036 -0.001114 0.005396 0.008092 15 H -0.000119 0.005046 -0.000046 -0.000217 0.000048 0.000002 16 H 0.000134 -0.012368 0.000049 0.000193 0.007215 0.000009 7 8 9 10 11 12 1 C -0.035080 -0.058211 0.005031 -0.012320 0.359605 -0.046181 2 C -0.001487 -0.001344 -0.000124 0.000224 -0.037634 0.395991 3 H -0.006400 0.005396 0.000060 0.006851 -0.033752 -0.002275 4 H 0.000216 0.004442 0.000004 0.000022 -0.002237 -0.036259 5 H -0.000091 -0.000071 0.000003 -0.000008 -0.003733 -0.039719 6 C 0.684269 0.366366 -0.024837 -0.034785 -0.034318 -0.003544 7 C 5.007558 -0.047392 0.364646 0.369255 0.000964 0.000576 8 H -0.047392 0.612346 -0.008274 0.006123 -0.002071 -0.000439 9 H 0.364646 -0.008274 0.568992 -0.043572 -0.000211 -0.000029 10 H 0.369255 0.006123 -0.043572 0.570651 0.000149 0.000022 11 H 0.000964 -0.002071 -0.000211 0.000149 0.604318 0.005399 12 C 0.000576 -0.000439 -0.000029 0.000022 0.005399 4.771146 13 C 0.000122 -0.000007 0.000001 -0.000009 -0.000035 0.685401 14 H 0.002269 0.000132 0.000036 0.000054 0.000061 0.366789 15 H 0.000002 0.000000 0.000000 0.000000 0.000003 -0.026045 16 H -0.000001 0.000000 0.000000 0.000000 -0.000015 -0.034917 13 14 15 16 1 C -0.000981 -0.003506 -0.000119 0.000134 2 C -0.034875 -0.058080 0.005046 -0.012368 3 H 0.001506 0.000036 -0.000046 0.000049 4 H 0.000224 -0.001114 -0.000217 0.000193 5 H -0.006152 0.005396 0.000048 0.007215 6 C 0.000197 0.008092 0.000002 0.000009 7 C 0.000122 0.002269 0.000002 -0.000001 8 H -0.000007 0.000132 0.000000 0.000000 9 H 0.000001 0.000036 0.000000 0.000000 10 H -0.000009 0.000054 0.000000 0.000000 11 H -0.000035 0.000061 0.000003 -0.000015 12 C 0.685401 0.366789 -0.026045 -0.034917 13 C 5.009171 -0.045464 0.366551 0.367732 14 H -0.045464 0.593643 -0.007781 0.005910 15 H 0.366551 -0.007781 0.569431 -0.044167 16 H 0.367732 0.005910 -0.044167 0.577877 Mulliken charges: 1 1 C -0.298223 2 C -0.311522 3 H 0.145189 4 H 0.143079 5 H 0.139041 6 C -0.044135 7 C -0.339426 8 H 0.123005 9 H 0.138275 10 H 0.137343 11 H 0.143505 12 C -0.035918 13 C -0.343382 14 H 0.133529 15 H 0.137291 16 H 0.132350 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009529 2 C -0.029403 6 C 0.078871 7 C -0.063808 12 C 0.097611 13 C -0.073742 Electronic spatial extent (au): = 790.1880 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1513 Y= 0.3577 Z= -0.0770 Tot= 0.3959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1585 YY= -36.8591 ZZ= -38.0933 XY= 0.6751 XZ= 1.6055 YZ= -0.0473 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1215 YY= 1.1779 ZZ= -0.0564 XY= 0.6751 XZ= 1.6055 YZ= -0.0473 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.9400 YYY= 0.1236 ZZZ= -0.1782 XYY= 0.4411 XXY= -4.3093 XXZ= 0.8177 XZZ= -3.4670 YZZ= 0.6888 YYZ= -0.0976 XYZ= 1.6188 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.0819 YYYY= -212.0992 ZZZZ= -92.1654 XXXY= 9.6280 XXXZ= 24.4500 YYYX= -3.9226 YYYZ= 1.4200 ZZZX= 1.1601 ZZZY= -2.1085 XXYY= -153.7126 XXZZ= -148.1177 YYZZ= -51.0896 XXYZ= 1.7947 YYXZ= -0.5420 ZZXY= 3.0970 N-N= 2.156792946759D+02 E-N=-9.733603291591D+02 KE= 2.322205841904D+02 1|1| IMPERIAL COLLEGE-CHWS-263|FOpt|RB3LYP|6-31G(d)|C6H10|KWL11|12-Mar -2014|0||# opt b3lyp/6-31g(d) geom=connectivity||Optimisation of hexad iene (Gauch 3)||0,1|C,0.6677491068,0.9010416444,-0.4671450434|C,-0.709 5669978,0.9463216596,0.2426804578|H,0.5464010102,0.4802648504,-1.47288 02269|H,-0.562464933,1.3483798063,1.2573529641|H,-1.3617562412,1.65511 40285,-0.2825681209|C,1.7083398248,0.1230809091,0.292247828|C,2.341041 0411,-0.9632271541,-0.1535161931|H,1.9423927171,0.4984847019,1.2909450 655|H,3.0868019017,-1.4791878841,0.4456072851|H,2.1397401708,-1.375845 3628,-1.140221586|H,1.01589378,1.9370144148,-0.5932485948|C,-1.3843220 915,-0.3955957556,0.3271879153|C,-2.5907427932,-0.6762106103,-0.167086 5356|H,-0.8165998471,-1.1826307267,0.8244117323|H,-3.0299600272,-1.666 6582558,-0.0800192231|H,-3.1899816218,0.0764147343,-0.6767047242||Vers ion=EM64W-G09RevD.01|State=1-A|HF=-234.6113293|RMSD=4.680e-009|RMSF=3. 823e-006|Dipole=0.0602228,0.1406266,0.0293439|Quadrupole=-0.8247221,0. 8798897,-0.0551676,-0.4896054,1.2002726,0.0289194|PG=C01 [X(C6H10)]||@ ASKING DUMB QUESTIONS IS EASIER THAN CORECTING DUMB MISTAKES. Job cpu time: 0 days 0 hours 1 minutes 13.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 12 21:40:10 2014.